BioLiP

PDB

BioLiP

PDB CCD ID:

WC7

Number of entries in BioLiP:

Chemical formula:

C12 H14 N O6 P S2

InChI:

InChI=1S/C12H14NO6PS2/c14-8-5-10(19-9(8)6-18-20(15,16)17)13-3-1-7-2-4-22-11(7)12(13)21/h1-4,8-10,14H,5-6H2,(H2,15,16,17)/t8-,9+,10+/m0/s1

InChIKey:

UPLSSFOPUAAIGQ-IVZWLZJFSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1csc2c1C=CN(C2=S)C3CC(C(O3)COP(=O)(O)O)O
CACTVS 3.385	O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=Cc3ccsc3C2=S
ACDLabs 12.01	C1=Cc3c(C(N1C2OC(C(C2)O)COP(=O)(O)O)=S)scc3
OpenEye OEToolkits 2.0.7	c1csc2c1C=CN(C2=S)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O
CACTVS 3.385	O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=Cc3ccsc3C2=S

Name:

6-[2-deoxy-5-O-(trihydroxy-lambda~5~-phosphanyl)-beta-D-erythro-pentofuranosyl]thieno[2,3-c]pyridine-7(6H)-thione

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).