BioLiP

PDB

BioLiP

PDB CCD ID:

GRH

Number of entries in BioLiP:

Chemical formula:

C21 H19 Cl N2 O4 S

InChI:

InChI=1S/C21H19ClN2O4S/c1-14(15-6-3-2-4-7-15)21(25)24-17-10-11-19(20(13-17)29(23,26)27)28-18-9-5-8-16(22)12-18/h2-14H,1H3,(H,24,25)(H2,23,26,27)/t14-/m1/s1

InChIKey:

QEACKKQHBTVOBS-CQSZACIVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	C[C@H](c1ccccc1)C(=O)Nc2ccc(c(c2)S(=O)(=O)N)Oc3cccc(c3)Cl
CACTVS 3.385	C[CH](C(=O)Nc1ccc(Oc2cccc(Cl)c2)c(c1)[S](N)(=O)=O)c3ccccc3
OpenEye OEToolkits 2.0.6	CC(c1ccccc1)C(=O)Nc2ccc(c(c2)S(=O)(=O)N)Oc3cccc(c3)Cl
CACTVS 3.385	C[C@@H](C(=O)Nc1ccc(Oc2cccc(Cl)c2)c(c1)[S](N)(=O)=O)c3ccccc3

Name:

(2~{R})-~{N}-[4-(3-chloranylphenoxy)-3-sulfamoyl-phenyl]-2-phenyl-propanamide

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).