Depositing data to the database:
A majority of the 2-D structural data available in the database are obtained by weaning through publications. Certainly this approach is not the best and at best it can only lead to incomplete database. Therefore we would like to request researchers to provide us the data during or prior to publications. The data that we would like to receive to include in the database may be grouped into two types. (a) A molecular structure (b) Data related to a molecular structure.
(a) Molecular Structure: Molecular structural data are accepted in MDL format as shown below. Multiple structures are provided in a single file by appending MDL files using $$$$ as a demarcation symbol. The AIDS number used in the MDL (a) and Excel spreadsheet (b) may be arbitrarily assigned, but these numbers need to maintain correspondence between (a) and (b). The data may be sent to us by e-mail - bhat@nist.gov
Example of a MDL file:
-ISIS- 01290710382D
36 39 0 0 0 0 0 0 0 0999 V2000
-1.3250 1.0458 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
2.9542 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8958 -0.2000 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0
3.6625 -1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1042 0.2208 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
2.2292 -1.0167 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
0.8125 -0.1917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-0.6083 1.4708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0458 1.4500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1042 1.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3250 0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1833 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5167 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8125 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6083 -0.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4875 -0.9042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3125 0.5208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3792 -1.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7625 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2292 -0.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5125 -1.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9542 -2.2542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6625 -0.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4750 -0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1833 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7625 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4833 1.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6125 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3667 -2.3042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8042 0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6208 2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0458 2.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0917 -0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0917 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3792 0.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9875 0.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 6 1 0 0 0 0
3 12 1 0 0 0 0
4 2 1 0 0 0 0
5 15 1 0 0 0 0
6 21 1 0 0 0 0
7 5 1 0 0 0 0
8 1 1 0 0 0 0
9 1 1 0 0 0 0
10 8 1 0 0 0 0
11 1 1 0 0 0 0
12 25 2 0 0 0 0
13 7 1 0 0 0 0
14 7 1 0 0 0 0
15 11 1 0 0 0 0
16 3 2 0 0 0 0
17 3 2 0 0 0 0
18 4 2 0 0 0 0
19 9 1 0 0 0 0
20 13 1 0 0 0 0
21 14 1 0 0 0 0
22 2 2 0 0 0 0
23 4 1 0 0 0 0
24 26 2 0 0 0 0
25 27 1 0 0 0 0
26 19 1 0 0 0 0
27 19 2 0 0 0 0
28 3 1 0 0 0 0
29 18 1 0 0 0 0
30 7 1 0 0 0 0
8 31 1 1 0 0 0
9 32 1 6 0 0 0
33 35 1 0 0 0 0
34 18 1 0 0 0 0
35 23 2 0 0 0 0
36 23 1 0 0 0 0
10 5 1 0 0 0 0
12 24 1 0 0 0 0
6 20 1 0 0 0 0
33 34 2 0 0 0 0
M END
> <CDBREGNO> (7)
7
> <aids_no> (7)
007982
$$$$
MDL data records for a second structure
$$$$
You may assign a serial numbers as aids_no for structures.
(b) Data related to a molecular structure.
Data related to a molecular structure is provided in an Excel spreadsheet of the following type. TEXT is some description of the compound if available. CHEM NAME is the IUPAC Name. ALT NAME are other names of the compound when available. Multiple names are separated by ; as shown below. Class is the class or classes of the compound as illustrated below. This class may be used by the database to classify compounds for navigation purposes.
| AIDS-NO | TEXT | CHEM NAME | ALT NAME | CLASS | COMPANY | Anti-HIV Enzymatic Data | Ref (eg Pubmed ID) for Anti-HIV Enzymatic data | Anti-HIV Cellular data | Ref (eg PubMed ID) for Anti-HIV Cellular data | Submitting Author/Authors |
| 006301 | Benzenamine, 2-[[4-[(3S)-4-[(1S)-1-[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]ethyl]-3-methyl-1-piperazinyl]-1-piperidinyl]carbonyl]-3-methyl- | PIPERAZINES; CCR5 CO-RECEPTOR INHIBITORS | SCHERING-PLOUGH | |||||||
| 006302 | Benzenamine, 2-[[4-[(3S)-4-[(1S)-1-[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]ethyl]-3-methyl-1-piperazinyl]-1-piperidinyl]carbonyl]-3-chloro- | PIPERAZINES; CCR5 CO-RECEPTOR INHIBITORS | SCHERING-PLOUGH | |||||||
| 007800 | Piperazine, 1-[(1S)-1-[4-(1,3-benzodioxol-5-ylmethyl)phenyl]ethyl]-4-[1-(2,6-dimethylbenzoyl)-4-piperidinyl]-2-methyl-, (2S)- | CCR5 CO-RECEPTOR INHIBITORS; PIPERIDINES | SCHERING-PLOUGH | |||||||
| 007801 | Piperazine, 1-[(1S)-1-[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]ethyl]-4-[1-(2,6-dimethylbenzoyl)-4-piperidinyl]-2-methyl-, (2S)- | PIPERAZINES; CCR5 CO-RECEPTOR INHIBITORS | SCHERING-PLOUGH | |||||||
| 007877 | 1-[(2,4-Dimethyl-3-pyridinyl)carbonyl]-4-methyl-4-[3(S)-methyl-4-[1(S)-[4-(trifluoromethyl)phenyl]ethyl]-1-piperazinyl]-piperidine, N1-Oxide | Sch-350634; SCH 350634 | CCR5 CO-RECEPTOR INHIBITORS; PIPERIDINES | SCHERING-PLOUGH | ||||||
| 007926 | Benzenamine, 3-chloro-2-[[4-[(3S)-4-[(1S)-1-(4-iodophenyl)ethyl]-3-methyl-1-piperazinyl]-4-methyl-1-piperidinyl]carbonyl]- | CCR5 CO-RECEPTOR INHIBITORS; PIPERIDINES | SCHERING-PLOUGH | |||||||
| 007982 | Phenol, 3-methyl-2-[[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-[4-(methylsulfonyl)phenyl]ethyl]-1-piperazinyl]-1-piperidinyl]carbonyl]- | CCR5 CO-RECEPTOR INHIBITORS; PIPERIDINES | SCHERING-PLOUGH | |||||||
| 008283 | (2S)-Piperazine, 4-[1-(2,6-dimethylbenzoyl)-4-methyl-4-piperidinyl]-1-[(1S)-1-(4-iodophenyl)ethyl]-2-methyl- | CCR5 CO-RECEPTOR INHIBITORS; PIPERIDINES | SCHERING-PLOUGH | |||||||
| 008290 | Piperazine, 4-[1-(2,6-dimethylbenzoyl)-4-methyl-4-piperidinyl]-2-methyl-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-, (2S)- | CCR5 CO-RECEPTOR INHIBITORS; PIPERIDINES; PIPERAZINES | SCHERING-PLOUGH | |||||||
| 008372 | SUPER-ATOM STRUCTURE | N.alpha.-Nonanoyl-RANTES (residues 2-68) | NNY-RANTES | CCR5 CO-RECEPTOR INHIBITORS; RANTES ANALOGS; CHEMOKINES; PROTEINS | GRYPHON SCIENCES | |||||
| 010845 | DIHYDROCHLORIDE SALT; HYDRATE (0.3) | 1-[(2,4-Dimethyl-3-pyridinyl)carbonyl]-4-methyl-4-[3(S)-methyl-4-[1(S)-[4-(trifluoromethyl)phenyl]ethyl]-1-piperazinyl]-piperidine | CCR5 CO-RECEPTOR INHIBITORS; PIPERAZINES | SCHERING-PLOUGH | ||||||
| 011188 | Methanone, (4-bromophenyl)[1'-(2,6-dimethylbenzoyl)-4'-methyl[1,4'-bipiperidin]-4-yl]- | CCR5 CO-RECEPTOR INHIBITORS; PIPERIDINES | SCHERING-PLOUGH | |||||||
| 011428 | RESIDUES 1-70; SEQUENCE FROM GENBANK, ACCESSION NUMBER B35673 | APLAADTPTACCFSYTSRQIPQNFIADYFETSSQCSKPSVIFLTKRGRQVCADPSEEWVQKYVSDLELSA; Macrophage Inflammatory Protein -1.alpha. LD78-.beta. isoform (Human) | LD78-.beta. isoform; MIP-1.alpha. LD78-.beta. Isoform | CHEMOKINES; CCR5 CO-RECEPTOR INHIBITORS; PROTEINS; PEPTIDES, DISULFIDE | ||||||
| 013063 | Methanone, (4-bromophenyl)[1'-[(2,4-dimethyl-1-oxido-3-pyridinyl)carbonyl]-4'-methyl[1,4'-bipiperidin]-4-yl]-, O-methyloxime, (Z)- | CCR5 CO-RECEPTOR INHIBITORS; PIPERIDINES | SCHERING-PLOUGH | |||||||
| 013064 | Methanone, (4-bromophenyl)[1'-[(2,4-dimethyl-3-pyridinyl)carbonyl]-4'-methyl[1,4'-bipiperidin]-4-yl]-, O-methyloxime, (Z)- | CCR5 CO-RECEPTOR INHIBITORS; PIPERIDINES | SCHERING-PLOUGH | |||||||
| 013075 | [1,4'-Bipiperidin]-4-amine, N-(4-bromophenyl)-1'-(2,6-dimethylbenzoyl)-4'-methyl- | CCR5 CO-RECEPTOR INHIBITORS; PIPERIDINES | SCHERING-PLOUGH | |||||||
| 013111 | Methanone, [1'-(2-amino-6-chlorobenzoyl)-4'-methyl[1,4'-bipiperidin]-4-yl](4-bromophenyl)-, O-methyloxime, (Z)- | CCR5 CO-RECEPTOR INHIBITORS; PIPERIDINES | SCHERING-PLOUGH | |||||||
| 013131 | Methanone, (4-bromophenyl)[1'-(2,6-dimethylbenzoyl)-4'-methyl[1,4'-bipiperidin]-4-yl]-, O-ethyloxime, (Z)- | CCR5 CO-RECEPTOR INHIBITORS; PIPERIDINES | SCHERING-PLOUGH | |||||||
| 013132 | E-ISOMER | Methanone, (4-bromophenyl)[1'-(2,6-dimethylbenzoyl)-4'-methyl[1,4'-bipiperidin]-4-yl]-, O-ethyloxime, (E)- | CCR5 CO-RECEPTOR INHIBITORS; PIPERIDINES | SCHERING-PLOUGH | ||||||
| 013133 | Methanone, (4-bromophenyl)[1'-(2,6-dimethylbenzoyl)-4'-methyl[1,4'-bipiperidin]-4-yl]-, O-methyloxime, (Z)- | CCR5 CO-RECEPTOR INHIBITORS; PIPERIDINES | SCHERING-PLOUGH | |||||||
| 013138 | E-ISOMER | Methanone, (4-bromophenyl)[1'-(2,6-dimethylbenzoyl)-4'-methyl[1,4'-bipiperidin]-4-yl]-, O-methyloxime, (E)- | CCR5 CO-RECEPTOR INHIBITORS; PIPERIDINES | SCHERING-PLOUGH | ||||||
| 013139 | MIXTURE OF E/Z ISOMERS | Methanone, (4-bromophenyl)[1'-(2,6-dimethylbenzoyl)-4'-methyl[1,4'-bipiperidin]-4-yl]-, O-methyloxime, (E/Z)- | CCR5 CO-RECEPTOR INHIBITORS; PIPERIDINES | SCHERING-PLOUGH | ||||||
| 013152 | 1,4'-Bipiperidine, 4-[(4-bromophenyl)methyl]-1'-(2,6-dimethylbenzoyl)-4'-methyl- | CCR5 CO-RECEPTOR INHIBITORS; PIPERIDINES | SCHERING-PLOUGH | |||||||
| 013367 | Methanone, (4-bromophenyl)[1'-(2-hydroxy-6-methylbenzoyl)-4'-methyl[1,4'-bipiperidin]-4-yl]-, O-methyloxime, (Z)- | CCR5 CO-RECEPTOR INHIBITORS; PIPERIDINES | SCHERING-PLOUGH | |||||||
| 013368 | Methanone, [1'-(2-amino-6-methylbenzoyl)-4'-methyl[1,4'-bipiperidin]-4-yl](4-bromophenyl)-, O-methyloxime, (Z)- | CCR5 CO-RECEPTOR INHIBITORS; PIPERIDINES | SCHERING-PLOUGH | |||||||
| 021039 | TARTARATE SALT; Z-ISOMER; MIXTURE OF FOUR ROTAMERS | Methanone, (4-bromophenyl)[1'-[(2,4-dimethyl-3-pyridinyl)carbonyl]-4'-methyl[1,4'-bipiperidin]-4-yl]-, O-ethyloxime, (Z)-, N1-oxide | SCH-C; SCH 351125; SCH C; AK671/SCH-C; SC-351125 | CCR5 CO-RECEPTOR INHIBITORS; PIPERIDINES; HIV ENTRY INHIBITORS | SCHERING-PLOUGH |