BioLiP

PDB

BioLiP

PDB CCD ID:

7P1

Number of entries in BioLiP:

Chemical formula:

C17 H18 N O8 P

InChI:

InChI=1S/C17H18NO8P/c19-16(20)12-4-1-2-5-14(12)18-15-7-6-11(10-13(15)17(21)22)26-8-3-9-27(23,24)25/h1-2,4-7,10,18H,3,8-9H2,(H,19,20)(H,21,22)(H2,23,24,25)

InChIKey:

NQOSCSDORDCLER-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c1(C(=O)O)ccccc1Nc2c(cc(cc2)OCCCP(O)(=O)O)C(=O)O
OpenEye OEToolkits 1.9.2	c1ccc(c(c1)C(=O)O)Nc2ccc(cc2C(=O)O)OCCCP(=O)(O)O
CACTVS 3.385	OC(=O)c1ccccc1Nc2ccc(OCCC[P](O)(O)=O)cc2C(O)=O

Name:

2-[(2-carboxyphenyl)amino]-5-(3-phosphonopropoxy)benzoic acid

ZINC:

ZINC000584905412

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).