BioLiP

PDB

BioLiP

PDB CCD ID:

CGY

Number of entries in BioLiP:

Chemical formula:

C10 H17 N4 O8 P

InChI:

InChI=1S/C10H17N4O8P/c11-9-4(1-5(14(16)17)10(12)13-9)7-2-6(15)8(22-7)3-21-23(18,19)20/h1,6-8,15-17H,2-3H2,(H4,11,12,13)(H2,18,19,20)/t6-,7+,8+/m0/s1

InChIKey:

VFFYYNDFZAMVIU-XLPZGREQSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1c(c(nc(c1N(O)O)N)N)C2CC(C(O2)COP(=O)(O)O)O
CACTVS 3.385	Nc1nc(N)c(cc1[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)N(O)O
OpenEye OEToolkits 2.0.6	c1c(c(nc(c1N(O)O)N)N)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O
ACDLabs 12.01	c1(cc(c(N)nc1N)N(O)O)C2OC(C(C2)O)COP(=O)(O)O
CACTVS 3.385	Nc1nc(N)c(cc1[CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)N(O)O

Name:

(1R)-1,4-anhydro-2-deoxy-1-[2,6-diamino-5-(dihydroxyamino)pyridin-3-yl]-5-O-phosphono-D-erythro-pentitol

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).