BioLiP

PDB

BioLiP

PDB CCD ID:

A1A3L

Number of entries in BioLiP:

Chemical formula:

C9 H16 N4 O10 P2

InChI:

InChI=1S/C9H16N4O10P2/c10-6-1-2-13(8(14)12-6)7-3-9(11,15)5(22-7)4-21-25(19,20)23-24(16,17)18/h1-2,5,7,15H,3-4,11H2,(H,19,20)(H2,10,12,14)(H2,16,17,18)/t5-,7-,9-/m1/s1

InChIKey:

XAPJNFNJUSYHIU-SLBFFKMLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C1C(OC(C1(N)O)COP(=O)(O)OP(=O)(O)O)N2C=CC(=NC2=O)N
OpenEye OEToolkits 2.0.7	C1[C@@H](O[C@@H]([C@]1(N)O)COP(=O)(O)OP(=O)(O)O)N2C=CC(=NC2=O)N
CACTVS 3.385	NC1=NC(=O)N(C=C1)[CH]2C[C](N)(O)[CH](CO[P](O)(=O)O[P](O)(O)=O)O2
CACTVS 3.385	NC1=NC(=O)N(C=C1)[C@H]2C[C@@](N)(O)[C@@H](CO[P](O)(=O)O[P](O)(O)=O)O2
ACDLabs 14.52	O=P(O)(O)OP(=O)(O)OCC1OC(CC1(N)O)N1C=CC(N)=NC1=O

Name:

4-amino-1-{(3xi)-3-C-amino-2-deoxy-5-O-[(S)-hydroxy(phosphonooxy)phosphoryl]-beta-D-threo-pentofuranosyl}pyrimidin-2(1H)-one

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).