BioLiP

PDB

BioLiP

PDB CCD ID:

Number of entries in BioLiP:

Chemical formula:

C10 H14 N3 O9 P

InChI:

InChI=1S/C10H14N3O9P/c11-9-5(13(16)17)1-4(10(15)12-9)7-2-6(14)8(22-7)3-21-23(18,19)20/h1,6-8,14H,2-3H2,(H3,11,12,15)(H2,18,19,20)/t6-,7+,8+/m0/s1

InChIKey:

IUUXEDXPTYNSEU-XLPZGREQSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	C1[C@@H]([C@H](O[C@H]1C2=CC(=C(NC2=O)N)[N+](=O)[O-])COP(=O)(O)O)O
CACTVS 3.385	NC1=C(C=C([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)N1)[N+]([O-])=O
CACTVS 3.385	NC1=C(C=C([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)N1)[N+]([O-])=O
OpenEye OEToolkits 2.0.6	C1C(C(OC1C2=CC(=C(NC2=O)N)[N+](=O)[O-])COP(=O)(O)O)O

Name:

[(2~{R},3~{S},5~{R})-5-(6-azanyl-5-nitro-2-oxidanylidene-1~{H}-pyridin-3-yl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate

ZINC:

ZINC000263620573

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).