BioLiP

PDB

BioLiP

PDB CCD ID:

LB5

Number of entries in BioLiP:

Chemical formula:

C26 H32 N6 O3 S

InChI:

InChI=1S/C26H32N6O3S/c1-17-7-5-6-10-21(17)32-16-19(13-30-32)25(34)29-15-23-28-14-22(36-23)26(35)31-20(24(27)33)12-11-18-8-3-2-4-9-18/h5-7,10,13-14,16,18,20H,2-4,8-9,11-12,15H2,1H3,(H2,27,33)(H,29,34)(H,31,35)/t20-/m0/s1

InChIKey:

MYJMLFRMWQAWML-FQEVSTJZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccccc1n2cc(cn2)C(=O)NCc3ncc(s3)C(=O)NC(CCC4CCCCC4)C(=O)N
CACTVS 3.385	Cc1ccccc1n2cc(cn2)C(=O)NCc3sc(cn3)C(=O)N[CH](CCC4CCCCC4)C(N)=O
OpenEye OEToolkits 2.0.7	Cc1ccccc1n2cc(cn2)C(=O)NCc3ncc(s3)C(=O)N[C@@H](CCC4CCCCC4)C(=O)N
CACTVS 3.385	Cc1ccccc1n2cc(cn2)C(=O)NCc3sc(cn3)C(=O)N[C@@H](CCC4CCCCC4)C(N)=O

Name:

~{N}-[(2~{S})-1-azanyl-4-cyclohexyl-1-oxidanylidene-butan-2-yl]-2-[[[1-(2-methylphenyl)pyrazol-4-yl]carbonylamino]methyl]-1,3-thiazole-5-carboxamide

ChEMBL:

CHEMBL4574467

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).