BioLiP

PDB

BioLiP

PDB CCD ID:

WRE

Number of entries in BioLiP:

Chemical formula:

C18 H22 F3 N7 O

InChI:

InChI=1S/C18H22F3N7O/c1-12-2-5-28(12)17-24-14(8-15(25-17)18(19,20)21)13-9-23-27(10-13)11-16(29)26-6-3-22-4-7-26/h8-10,12,22H,2-7,11H2,1H3/t12-/m0/s1

InChIKey:

HAUDFIFEGDNKJX-LBPRGKRZSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(Cn1cc(cn1)c1cc(nc(n1)N1CCC1C)C(F)(F)F)N1CCNCC1
CACTVS 3.385	C[C@H]1CCN1c2nc(cc(n2)C(F)(F)F)c3cnn(CC(=O)N4CCNCC4)c3
OpenEye OEToolkits 2.0.7	CC1CCN1c2nc(cc(n2)C(F)(F)F)c3cnn(c3)CC(=O)N4CCNCC4
OpenEye OEToolkits 2.0.7	C[C@H]1CCN1c2nc(cc(n2)C(F)(F)F)c3cnn(c3)CC(=O)N4CCNCC4
CACTVS 3.385	C[CH]1CCN1c2nc(cc(n2)C(F)(F)F)c3cnn(CC(=O)N4CCNCC4)c3

Name:

2-[(4P)-4-{2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl}-1H-pyrazol-1-yl]-1-(piperazin-1-yl)ethan-1-one

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).