BioLiP

PDB

BioLiP

PDB CCD ID:

MBZ

Number of entries in BioLiP:

Chemical formula:

C13 H17 N2 O6 P

InChI:

InChI=1S/C13H17N2O6P/c1-8-3-2-4-9-13(8)14-7-15(9)12-5-10(16)11(21-12)6-20-22(17,18)19/h2-4,7,10-12,16H,5-6H2,1H3,(H2,17,18,19)/t10-,11+,12+/m0/s1

InChIKey:

ZNNQATJVEJKFID-QJPTWQEYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	Cc1cccc2c1ncn2[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O
OpenEye OEToolkits 1.5.0	Cc1cccc2c1ncn2C3CC(C(O3)COP(=O)(O)O)O
CACTVS 3.341	Cc1cccc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3
ACDLabs 10.04	O=P(O)(O)OCC3OC(n2cnc1c(cccc12)C)CC3O
CACTVS 3.341	Cc1cccc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3

Name:

1-[2-DEOXYRIBOFURANOSYL]-4-METHYL-BENZOIMIDAZOLE-5'-MONOPHOSPHATE

ZINC:

ZINC000058650380

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).