BioLiP

PDB

BioLiP

PDB CCD ID:

94K

Number of entries in BioLiP:

Chemical formula:

C20 H19 Cl N2 O S

InChI:

InChI=1S/C20H19ClN2OS/c1-13-16(11-19(25-13)15-9-5-6-10-17(15)21)20(24)23-18(12-22)14-7-3-2-4-8-14/h2-11,18H,12,22H2,1H3,(H,23,24)/t18-/m0/s1

InChIKey:

GEDDMFGBKRREEU-SFHVURJKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cc1c(cc(s1)c2ccccc2Cl)C(=O)NC(CN)c3ccccc3
CACTVS 3.385	Cc1sc(cc1C(=O)N[CH](CN)c2ccccc2)c3ccccc3Cl
OpenEye OEToolkits 2.0.6	Cc1c(cc(s1)c2ccccc2Cl)C(=O)N[C@@H](CN)c3ccccc3
CACTVS 3.385	Cc1sc(cc1C(=O)N[C@@H](CN)c2ccccc2)c3ccccc3Cl

Name:

~{N}-[(1~{R})-2-azanyl-1-phenyl-ethyl]-5-(2-chlorophenyl)-2-methyl-thiophene-3-carboxamide

ChEMBL:

CHEMBL4443422

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).