BioLiP

PDB

BioLiP

PDB CCD ID:

6V5

Number of entries in BioLiP:

Chemical formula:

C32 H33 N5 O4 S

InChI:

InChI=1S/C32H33N5O4S/c1-21(2)41-28-19-24(32(40)37-16-14-36(3)15-17-37)12-13-26(28)34-30(39)27-20-42-31(35-27)23-9-7-8-22(18-23)29(38)33-25-10-5-4-6-11-25/h4-13,18-21H,14-17H2,1-3H3,(H,33,38)(H,34,39)

InChIKey:

CKGXWWJPWNFXBV-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)Oc1cc(ccc1NC(=O)c2csc(n2)c3cccc(c3)C(=O)Nc4ccccc4)C(=O)N5CCN(C)CC5
OpenEye OEToolkits 2.0.5	CC(C)Oc1cc(ccc1NC(=O)c2csc(n2)c3cccc(c3)C(=O)Nc4ccccc4)C(=O)N5CCN(CC5)C

Name:

N-(2-isopropoxy-4-(4-methylpiperazine-1-carbonyl)phenyl)-2-(3-(phenylcarbamoyl)phenyl)thiazole-4-carboxamide

ZINC:

ZINC000584904927

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).