BioLiP

PDB

BioLiP

PDB CCD ID:

J0X

Number of entries in BioLiP:

Chemical formula:

C11 H16 N3 O9 P

InChI:

InChI=1S/C11H16N3O9P/c15-6-3-9(23-7(6)5-22-24(19,20)21)14-2-1-8(13-11(14)18)12-4-10(16)17/h1-2,6-7,9,15H,3-5H2,(H,16,17)(H,12,13,18)(H2,19,20,21)/t6-,7+,9+/m0/s1

InChIKey:

QYPVHBKFTXARRD-LKEWCRSYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=CC(=NC2=O)NCC(O)=O
OpenEye OEToolkits 2.0.7	C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)NCC(=O)O)COP(=O)(O)O)O
CACTVS 3.385	O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=CC(=NC2=O)NCC(O)=O
OpenEye OEToolkits 2.0.7	C1C(C(OC1N2C=CC(=NC2=O)NCC(=O)O)COP(=O)(O)O)O

Name:

2-[[2-oxidanylidene-1-[(2R,4S,5R)-4-oxidanyl-5-(phosphonooxymethyl)oxolan-2-yl]pyrimidin-4-yl]amino]ethanoic acid

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).