BioLiP

PDB

BioLiP

PDB CCD ID:

A1L0I

Number of entries in BioLiP:

Chemical formula:

C18 H13 Cl F4 N6 O

InChI:

InChI=1S/C18H13ClF4N6O/c1-9-15-13(29(27-26-15)17-24-7-10(20)8-25-17)5-6-28(9)16(30)11-3-2-4-12(14(11)19)18(21,22)23/h2-4,7-9H,5-6H2,1H3/t9-/m1/s1

InChIKey:

CWFVVQFVGMFTBD-SECBINFHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH]1N(CCc2n(nnc12)c3ncc(F)cn3)C(=O)c4cccc(c4Cl)C(F)(F)F
OpenEye OEToolkits 2.0.7	C[C@@H]1c2c(n(nn2)c3ncc(cn3)F)CCN1C(=O)c4cccc(c4Cl)C(F)(F)F
CACTVS 3.385	C[C@H]1N(CCc2n(nnc12)c3ncc(F)cn3)C(=O)c4cccc(c4Cl)C(F)(F)F
OpenEye OEToolkits 2.0.7	CC1c2c(n(nn2)c3ncc(cn3)F)CCN1C(=O)c4cccc(c4Cl)C(F)(F)F

Name:

JNJ-54175446;
[2-chloranyl-3-(trifluoromethyl)phenyl]-[(4~{R})-1-(5-fluoranylpyrimidin-2-yl)-4-methyl-6,7-dihydro-4~{H}-[1,2,3]triazolo[4,5-c]pyridin-5-yl]methanone

ChEMBL:

CHEMBL4079239

DrugBank:

DB15358

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).