BioLiP

PDB

BioLiP

PDB CCD ID:

FYW

Number of entries in BioLiP:

Chemical formula:

C21 H18 F3 N5 O3

InChI:

InChI=1S/C21H18F3N5O3/c22-21(23,24)32-17-3-1-15(2-4-17)28-20(31)13-7-18(14-8-25-12-26-9-14)19(27-10-13)29-6-5-16(30)11-29/h1-4,7-10,12,16,30H,5-6,11H2,(H,28,31)/t16-/m1/s1

InChIKey:

LARFZNXVNANWFD-MRXNPFEDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1cc(ccc1NC(=O)c2cc(c(nc2)N3CCC(C3)O)c4cncnc4)OC(F)(F)F
CACTVS 3.385	O[CH]1CCN(C1)c2ncc(cc2c3cncnc3)C(=O)Nc4ccc(OC(F)(F)F)cc4
OpenEye OEToolkits 2.0.6	c1cc(ccc1NC(=O)c2cc(c(nc2)N3CC[C@H](C3)O)c4cncnc4)OC(F)(F)F
CACTVS 3.385	O[C@@H]1CCN(C1)c2ncc(cc2c3cncnc3)C(=O)Nc4ccc(OC(F)(F)F)cc4

Name:

6-[(3~{R})-3-oxidanylpyrrolidin-1-yl]-5-pyrimidin-5-yl-~{N}-[4-(trifluoromethyloxy)phenyl]pyridine-3-carboxamide

ChEMBL:

CHEMBL4115154

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).