BioLiP

PDB

BioLiP

PDB CCD ID:

A1H4D

Number of entries in BioLiP:

Chemical formula:

C21 H21 N7 O5 S

InChI:

InChI=1S/C21H21N7O5S/c22-18-15-19(25-8-24-18)28(10-26-15)20-17(30)16(29)14(33-20)7-34-6-11-3-12(21(31)32)5-13(4-11)27-2-1-23-9-27/h1-5,8-10,14,16-17,20,29-30H,6-7H2,(H,31,32)(H2,22,24,25)

InChIKey:

YCJODFCZOYGSRH-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Nc1ncnc2n(cnc12)[CH]3O[CH](CSCc4cc(cc(c4)C(O)=O)n5ccnc5)[CH](O)[CH]3O
CACTVS 3.385	Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSCc4cc(cc(c4)C(O)=O)n5ccnc5)[C@H](O)[C@@H]3O
OpenEye OEToolkits 2.0.7	c1cn(cn1)c2cc(cc(c2)C(=O)O)CSC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O
OpenEye OEToolkits 2.0.7	c1cn(cn1)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-imidazol-1-yl-benzoic acid;
3-(((((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)thio)methyl)-5-(1H-imidazol-1-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).