BioLiP

PDB

BioLiP

PDB CCD ID:

A1CF1

Number of entries in BioLiP:

Chemical formula:

C28 H21 Cl N2 O5

InChI:

InChI=1S/C28H21ClN2O5/c29-22-12-10-18(17-6-2-1-3-7-17)14-19(22)16-35-24-9-5-4-8-21(24)26(27(32)33)30-20-11-13-25-23(15-20)31-28(34)36-25/h1-15,26,30H,16H2,(H,31,34)(H,32,33)/t26-/m1/s1

InChIKey:

KWPWSDGGBZEWFY-AREMUKBSSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	Clc1ccc(cc1COc1ccccc1C(Nc1cc2NC(=O)Oc2cc1)C(=O)O)c1ccccc1
CACTVS 3.385	OC(=O)[CH](Nc1ccc2OC(=O)Nc2c1)c3ccccc3OCc4cc(ccc4Cl)c5ccccc5
OpenEye OEToolkits 3.1.0.0	c1ccc(cc1)c2ccc(c(c2)COc3ccccc3C(C(=O)O)Nc4ccc5c(c4)NC(=O)O5)Cl
OpenEye OEToolkits 3.1.0.0	c1ccc(cc1)c2ccc(c(c2)COc3ccccc3[C@H](C(=O)O)Nc4ccc5c(c4)NC(=O)O5)Cl
CACTVS 3.385	OC(=O)[C@H](Nc1ccc2OC(=O)Nc2c1)c3ccccc3OCc4cc(ccc4Cl)c5ccccc5

Name:

(2R)-{2-[(4-chloro[1,1'-biphenyl]-3-yl)methoxy]phenyl}[(2-oxo-2,3-dihydro-1,3-benzoxazol-5-yl)amino]acetic 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).