BioLiP

PDB

BioLiP

PDB CCD ID:

UEL

Number of entries in BioLiP:

Chemical formula:

C9 H14 N5 O7 P

InChI:

InChI=1S/C9H14N5O7P/c15-4-1-6(21-5(4)2-20-22(17,18)19)14-8-7(12-13-14)9(16)11-3-10-8/h3-6,9,15-16H,1-2H2,(H,10,11)(H2,17,18,19)/t4-,5+,6+,9+/m0/s1

InChIKey:

JWFOELSSYQQOED-BKIHBWCSSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)n2nnc3[CH](O)NC=Nc23
CACTVS 3.385	O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2nnc3[C@@H](O)NC=Nc23
ACDLabs 12.01	O=P(O)(O)OCC1OC(CC1O)n1nnc2c1N=CNC2O
OpenEye OEToolkits 2.0.7	C1[C@@H]([C@H](O[C@H]1n2c3c(nn2)[C@H](NC=N3)O)COP(=O)(O)O)O
OpenEye OEToolkits 2.0.7	C1C(C(OC1n2c3c(nn2)C(NC=N3)O)COP(=O)(O)O)O

Name:

(7R)-3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-6,7-dihydro-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-ol

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).