BioLiP

PDB

BioLiP

PDB CCD ID:

A1ISG

Number of entries in BioLiP:

Chemical formula:

C22 H25 F6 N5 O3 S

InChI:

InChI=1S/C22H25F6N5O3S/c23-14(7-11-1-2-11)17(34)31-16(12-3-5-21(24,25)6-4-12)18(35)32-19-29-8-13(37-19)9-33-10-15(22(26,27)28)30-20(33)36/h7-8,11-12,15-16H,1-6,9-10H2,(H,30,36)(H,31,34)(H,29,32,35)/b14-7+/t15-,16-/m0/s1

InChIKey:

RAUBJNYJWUUXAZ-JEYQBLLFSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1c(sc(n1)NC(=O)[C@H](C2CCC(CC2)(F)F)NC(=O)/C(=C\C3CC3)/F)CN4C[C@H](NC4=O)C(F)(F)F
CACTVS 3.385	FC(=CC1CC1)C(=O)N[CH](C2CCC(F)(F)CC2)C(=O)Nc3sc(CN4C[CH](NC4=O)C(F)(F)F)cn3
OpenEye OEToolkits 2.0.7	c1c(sc(n1)NC(=O)C(C2CCC(CC2)(F)F)NC(=O)C(=CC3CC3)F)CN4CC(NC4=O)C(F)(F)F
CACTVS 3.385	FC(=C/C1CC1)/C(=O)N[C@@H](C2CCC(F)(F)CC2)C(=O)Nc3sc(CN4C[C@H](NC4=O)C(F)(F)F)cn3

Name:

(E)-N-[(1S)-1-[4,4-bis(fluoranyl)cyclohexyl]-2-oxidanylidene-2-[[5-[[(4S)-2-oxidanylidene-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]ethyl]-3-cyclopropyl-2-fluoranyl-prop-2-enamide

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).