BioLiP

PDB

BioLiP

PDB CCD ID:

XQF

Number of entries in BioLiP:

Chemical formula:

C22 H21 Cl F6 N4 O3

InChI:

InChI=1S/C22H21ClF6N4O3/c1-20(13-10-30-12-31-11-13,19(35)32-14-6-8-21(25,26)9-7-14)33(18(34)17(23)24)15-2-4-16(5-3-15)36-22(27,28)29/h2-5,10-12,14,17H,6-9H2,1H3,(H,32,35)/t17-,20-/m1/s1

InChIKey:

IFNDNNAQPGBKRX-YLJYHZDGSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C](N(C(=O)[CH](F)Cl)c1ccc(OC(F)(F)F)cc1)(C(=O)NC2CCC(F)(F)CC2)c3cncnc3
OpenEye OEToolkits 2.0.7	CC(c1cncnc1)(C(=O)NC2CCC(CC2)(F)F)N(c3ccc(cc3)OC(F)(F)F)C(=O)C(F)Cl
OpenEye OEToolkits 2.0.7	C[C@@](c1cncnc1)(C(=O)NC2CCC(CC2)(F)F)N(c3ccc(cc3)OC(F)(F)F)C(=O)C(F)Cl
CACTVS 3.385	C[C@](N(C(=O)[C@@H](F)Cl)c1ccc(OC(F)(F)F)cc1)(C(=O)NC2CCC(F)(F)CC2)c3cncnc3

Name:

(2~{R})-~{N}-[4,4-bis(fluoranyl)cyclohexyl]-2-[(2-chloranyl-2-fluoranyl-ethanoyl)-[4-(trifluoromethyloxy)phenyl]amino]-2-pyrimidin-5-yl-propanamide

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).