BioLiP

PDB

BioLiP

PDB CCD ID:

A1MB8

Number of entries in BioLiP:

Chemical formula:

C17 H21 N2 O7 P

InChI:

InChI=1S/C17H21N2O7P/c1-11-16(20)14(13(8-18-11)10-26-27(23,24)25)9-19-15(17(21)22)7-12-5-3-2-4-6-12/h2-6,8,15,19-20H,7,9-10H2,1H3,(H,21,22)(H2,23,24,25)/t15-/m1/s1

InChIKey:

JXJRIGSOQAQLLI-OAHLLOKOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c(c(c(cn1)COP(=O)(O)O)CNC(Cc2ccccc2)C(=O)O)O
OpenEye OEToolkits 2.0.7	Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@H](Cc2ccccc2)C(=O)O)O
CACTVS 3.385	Cc1ncc(CO[P](O)(O)=O)c(CN[CH](Cc2ccccc2)C(O)=O)c1O
CACTVS 3.385	Cc1ncc(CO[P](O)(O)=O)c(CN[C@H](Cc2ccccc2)C(O)=O)c1O

Name:

(2~{R})-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-3-phenyl-propanoic 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).