BioLiP

PDB

BioLiP

PDB CCD ID:

KUY

Number of entries in BioLiP:

Chemical formula:

C20 H23 F2 N7 O S

InChI:

InChI=1S/C20H23F2N7OS/c1-28-20(29-8-3-4-11(23)7-9-29)14(10-25-28)26-18(30)16-17(24)31-19(27-16)15-12(21)5-2-6-13(15)22/h2,5-6,10-11H,3-4,7-9,23-24H2,1H3,(H,26,30)/t11-/m0/s1

InChIKey:

JEVIKKKBDOXJFA-NSHDSACASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cn1c(c(cn1)NC(=O)c2c(sc(n2)c3c(cccc3F)F)N)N4CCCC(CC4)N
OpenEye OEToolkits 2.0.6	Cn1c(c(cn1)NC(=O)c2c(sc(n2)c3c(cccc3F)F)N)N4CCC[C@@H](CC4)N
CACTVS 3.385	Cn1ncc(NC(=O)c2nc(sc2N)c3c(F)cccc3F)c1N4CCC[C@H](N)CC4
CACTVS 3.385	Cn1ncc(NC(=O)c2nc(sc2N)c3c(F)cccc3F)c1N4CCC[CH](N)CC4
ACDLabs 12.01	n3(c(c(NC(c2nc(c1c(cccc1F)F)sc2N)=O)cn3)N4CCC(CCC4)N)C

Name:

5-amino-N-{5-[(4S)-4-aminoazepan-1-yl]-1-methyl-1H-pyrazol-4-yl}-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide

ChEMBL:

CHEMBL4437940

ZINC:

ZINC000072317718

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).