BioLiP

PDB

BioLiP

PDB CCD ID:

V0S

Number of entries in BioLiP:

Chemical formula:

C28 H28 Cl N3 O S

InChI:

InChI=1S/C28H28ClN3OS/c1-30-22-9-11-23(12-10-22)32(28(33)27-26(29)24-7-2-3-8-25(24)34-27)18-19-5-4-6-21(17-19)20-13-15-31-16-14-20/h2-8,13-17,22-23,30H,9-12,18H2,1H3/t22-,23-

InChIKey:

VFSUUTYAEQOIMW-YHBQERECSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN[CH]1CC[CH](CC1)N(Cc2cccc(c2)c3ccncc3)C(=O)c4sc5ccccc5c4Cl
OpenEye OEToolkits 2.0.7	CNC1CCC(CC1)N(Cc2cccc(c2)c3ccncc3)C(=O)c4c(c5ccccc5s4)Cl
CACTVS 3.385	CN[C@H]1CC[C@@H](CC1)N(Cc2cccc(c2)c3ccncc3)C(=O)c4sc5ccccc5c4Cl
ACDLabs 12.01	C5(CCC(N(C(c2c(c1c(cccc1)s2)Cl)=O)Cc3cccc(c3)c4ccncc4)CC5)NC

Name:

3-chloro-N-[trans-4-(methylamino)cyclohexyl]-N-{[3-(pyridin-4-yl)phenyl]methyl}-1-benzothiophene-2-carboxamide

ChEMBL:

CHEMBL1221983

ZINC:

ZINC000101549216

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).