BioLiP

PDB

BioLiP

PDB CCD ID:

JG6

Number of entries in BioLiP:

Chemical formula:

C13 H19 N6 O6 P

InChI:

InChI=1S/C13H19N6O6P/c14-13-16-11-10(12(22)17-13)15-6-19(11)7-3-8(5-20)18(4-7)9(21)1-2-26(23,24)25/h6-8,20H,1-5H2,(H2,23,24,25)(H3,14,16,17,22)/t7-,8+/m1/s1

InChIKey:

BDQWSUFOTXTHGI-SFYZADRCSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](CO)N(C3)C(=O)CC[P](O)(O)=O
ACDLabs 12.01	O=C(CCP(=O)(O)O)N1CC(CC1CO)n1cnc2c1N=C(N)NC2=O
OpenEye OEToolkits 2.0.7	c1nc2c(n1C3CC(N(C3)C(=O)CCP(=O)(O)O)CO)N=C(NC2=O)N
CACTVS 3.385	NC1=Nc2n(cnc2C(=O)N1)[C@@H]3C[C@@H](CO)N(C3)C(=O)CC[P](O)(O)=O
OpenEye OEToolkits 2.0.7	c1nc2c(n1[C@@H]3C[C@H](N(C3)C(=O)CCP(=O)(O)O)CO)N=C(NC2=O)N

Name:

{3-[(2S,4R)-4-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl}phosphonic 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).