BioLiP

PDB

BioLiP

PDB CCD ID:

7P3

Number of entries in BioLiP:

Chemical formula:

C19 H22 N O8 P

InChI:

InChI=1S/C19H22NO8P/c21-18(22)14-6-2-3-7-16(14)20-17-9-8-13(12-15(17)19(23)24)28-10-4-1-5-11-29(25,26)27/h2-3,6-9,12,20H,1,4-5,10-11H2,(H,21,22)(H,23,24)(H2,25,26,27)

InChIKey:

HYMLLKWKTLKWNS-UHFFFAOYSA-N

SMILES:

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

Name:

2-[(2-carboxyphenyl)amino]-5-[(5-phosphonopentyl)oxy]benzoic acid

ZINC:

ZINC000584905385

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).