BioLiP

PDB

BioLiP

PDB CCD ID:

A1H4B

Number of entries in BioLiP:

Chemical formula:

C23 H22 N6 O5 S

InChI:

InChI=1S/C23H22N6O5S/c24-20-17-21(27-10-26-20)29(11-28-17)22-19(31)18(30)16(34-22)9-35-8-12-4-14(6-15(5-12)23(32)33)13-2-1-3-25-7-13/h1-7,10-11,16,18-19,22,30-31H,8-9H2,(H,32,33)(H2,24,26,27)/t16-,18-,19-,22-/m1/s1

InChIKey:

BFTUQZBFLLCUQV-WGQQHEPDSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Nc1ncnc2n(cnc12)[CH]3O[CH](CSCc4cc(cc(c4)c5cccnc5)C(O)=O)[CH](O)[CH]3O
OpenEye OEToolkits 2.0.7	c1cc(cnc1)c2cc(cc(c2)C(=O)O)CSC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O
CACTVS 3.385	Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSCc4cc(cc(c4)c5cccnc5)C(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 2.0.7	c1cc(cnc1)c2cc(cc(c2)C(=O)O)CSCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O

Name:

3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanylmethyl]-5-pyridin-3-yl-benzoic acid;
3-(((((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)thio)methyl)-5-(pyridin-3-yl)benzoic acid

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).