BioLiP

PDB

BioLiP

PDB CCD ID:

A1B11

Number of entries in BioLiP:

Chemical formula:

C14 H17 F3 N4 O2

InChI:

InChI=1S/C14H17F3N4O2/c15-14(16,17)21-10(3-6-19-21)13(4-5-13)12(23)20-7-1-2-9(8-20)11(18)22/h3,6,9H,1-2,4-5,7-8H2,(H2,18,22)/t9-/m0/s1

InChIKey:

QCOUSVMUBLQHPP-VIFPVBQESA-N

SMILES:

Software	SMILES
ACDLabs 14.52	FC(F)(F)n1nccc1C1(CC1)C(=O)N1CCCC(C1)C(N)=O
CACTVS 3.385	NC(=O)[C@H]1CCCN(C1)C(=O)C2(CC2)c3ccnn3C(F)(F)F
OpenEye OEToolkits 3.1.0.0	c1cnn(c1C2(CC2)C(=O)N3CCCC(C3)C(=O)N)C(F)(F)F
CACTVS 3.385	NC(=O)[CH]1CCCN(C1)C(=O)C2(CC2)c3ccnn3C(F)(F)F
OpenEye OEToolkits 3.1.0.0	c1cnn(c1C2(CC2)C(=O)N3CCC[C@@H](C3)C(=O)N)C(F)(F)F

Name:

(3S)-1-{1-[1-(trifluoromethyl)-1H-pyrazol-5-yl]cyclopropane-1-carbonyl}piperidine-3-carboxamide

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).