BioLiP

PDB

BioLiP

PDB CCD ID:

J9R

Number of entries in BioLiP:

Chemical formula:

C20 H20 F3 N5 O2

InChI:

InChI=1S/C20H20F3N5O2/c1-27-10-13(8-25-27)15-7-17(19(24)29)26-16-6-12(2-3-14(15)16)9-28-4-5-30-18(11-28)20(21,22)23/h2-3,6-8,10,18H,4-5,9,11H2,1H3,(H2,24,29)/t18-/m0/s1

InChIKey:

PUIAIYDBFPDZPF-SFHVURJKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cn1cc(cn1)c2cc(nc3c2ccc(c3)CN4CCOC(C4)C(F)(F)F)C(=O)N
CACTVS 3.385	Cn1cc(cn1)c2cc(nc3cc(CN4CCO[CH](C4)C(F)(F)F)ccc23)C(N)=O
OpenEye OEToolkits 2.0.7	Cn1cc(cn1)c2cc(nc3c2ccc(c3)CN4CCO[C@@H](C4)C(F)(F)F)C(=O)N
CACTVS 3.385	Cn1cc(cn1)c2cc(nc3cc(CN4CCO[C@@H](C4)C(F)(F)F)ccc23)C(N)=O

Name:

4-(1-methylpyrazol-4-yl)-7-[[(2~{S})-2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide

ChEMBL:

CHEMBL3894759

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).