BioLiP

PDB

BioLiP

PDB CCD ID:

A1IZC

Number of entries in BioLiP:

Chemical formula:

C25 H22 Cl N3 O5 S

InChI:

InChI=1S/C25H22ClN3O5S/c1-3-23(30)29(19-11-14-22(34-2)21(26)15-19)24(18-9-12-20(13-10-18)35(27,32)33)25(31)28-16-17-7-5-4-6-8-17/h1,4-15,24H,16H2,2H3,(H,28,31)(H2,27,32,33)/t24-/m1/s1

InChIKey:

RIRHXJNXTHMIAC-XMMPIXPASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1ccc(cc1Cl)N([C@@H](c2ccc(cc2)S(=O)(=O)N)C(=O)NCc3ccccc3)C(=O)C#C
CACTVS 3.385	COc1ccc(cc1Cl)N([CH](C(=O)NCc2ccccc2)c3ccc(cc3)[S](N)(=O)=O)C(=O)C#C
OpenEye OEToolkits 2.0.7	COc1ccc(cc1Cl)N(C(c2ccc(cc2)S(=O)(=O)N)C(=O)NCc3ccccc3)C(=O)C#C
CACTVS 3.385	COc1ccc(cc1Cl)N([C@H](C(=O)NCc2ccccc2)c3ccc(cc3)[S](N)(=O)=O)C(=O)C#C

Name:

~{N}-(3-chloranyl-4-methoxy-phenyl)-~{N}-[(1~{S})-2-oxidanylidene-2-[(phenylmethyl)amino]-1-(4-sulfamoylphenyl)ethyl]prop-2-ynamide;
N-(2-(benzylamino)-2-oxo-1-(4-sulfamoylphenyl)ethyl)-N-(3-chloro-4-methoxyphenyl)propiolamide

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).