BioLiP

PDB

BioLiP

PDB CCD ID:

KTI

Number of entries in BioLiP:

Chemical formula:

C16 H14 Cl2 N2 O4 S

InChI:

InChI=1S/C16H14Cl2N2O4S/c1-24-12-6-7-15(19-9-12)20-16(21)8-14(18)25(22,23)10-11-4-2-3-5-13(11)17/h2-9H,10H2,1H3,(H,19,20,21)/b14-8-

InChIKey:

BHUCHFWWYNHHHM-ZSOIEALJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1ccc(nc1)NC(=O)/C=C(\S(=O)(=O)Cc2ccccc2Cl)/Cl
CACTVS 3.385	COc1ccc(NC(=O)\C=C(Cl)/[S](=O)(=O)Cc2ccccc2Cl)nc1
CACTVS 3.385	COc1ccc(NC(=O)C=C(Cl)[S](=O)(=O)Cc2ccccc2Cl)nc1
OpenEye OEToolkits 2.0.7	COc1ccc(nc1)NC(=O)C=C(S(=O)(=O)Cc2ccccc2Cl)Cl

Name:

(E)-3-chloranyl-3-[(2-chlorophenyl)methylsulfonyl]-N-(5-methoxypyridin-2-yl)prop-2-enamide;
(E)-2,3-dichloro-3-[(2-chlorophenyl)methylsulfonyl]-N-(6-methoxypyridin-2-yl)prop-2-enamide (reacted form of)

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).