BioLiP

PDB

BioLiP

PDB CCD ID:

WVQ

Number of entries in BioLiP:

Chemical formula:

C10 H14 N5 O8 P

InChI:

InChI=1S/C10H14N5O8P/c11-10-14-8(7(12-3-16)9(18)15-10)13-6-1-4(17)5(23-6)2-22-24(19,20)21/h3-6,17H,1-2H2,(H2,19,20,21)(H3,11,13,14,15,18)/b12-7+/t4-,5+,6+/m0/s1

InChIKey:

ZSDJBOZQMXOVIY-CTYKPTQGSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C1C(C(OC1NC2=NC(=NC(=O)C2=NC=O)N)COP(=O)(O)O)O
CACTVS 3.385	NC1=NC(=O)C(=NC=O)C(=N1)N[CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2
ACDLabs 12.01	O=P(O)(O)OCC1OC(NC\2=NC(N)=NC(=O)C/2=N\C=O)CC1O
OpenEye OEToolkits 2.0.7	C1[C@@H]([C@H](O[C@H]1NC\2=NC(=NC(=O)/C2=N/C=O)N)COP(=O)(O)O)O
CACTVS 3.385	NC1=NC(=O)C(=NC=O)C(=N1)N[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2

Name:

N-[(5E)-2-amino-5-(formylimino)-6-oxo-5,6-dihydropyrimidin-4-yl]-2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosylamine

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).