BioLiP

PDB

BioLiP

PDB CCD ID:

A1B12

Number of entries in BioLiP:

Chemical formula:

C14 H19 F3 N4 O2

InChI:

InChI=1S/C14H19F3N4O2/c1-8(10-7-20(2)19-11(10)14(15,16)17)13(23)21-5-3-4-9(6-21)12(18)22/h7-9H,3-6H2,1-2H3,(H2,18,22)/t8-,9+/m1/s1

InChIKey:

CYDVRWFNSPMYQH-BDAKNGLRSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@H](C(=O)N1CCC[C@@H](C1)C(N)=O)c2cn(C)nc2C(F)(F)F
CACTVS 3.385	C[CH](C(=O)N1CCC[CH](C1)C(N)=O)c2cn(C)nc2C(F)(F)F
OpenEye OEToolkits 3.1.0.0	C[C@@H](c1cn(nc1C(F)(F)F)C)C(=O)N2CCC[C@@H](C2)C(=O)N
OpenEye OEToolkits 3.1.0.0	CC(c1cn(nc1C(F)(F)F)C)C(=O)N2CCCC(C2)C(=O)N
ACDLabs 14.52	FC(F)(F)c1nn(C)cc1C(C)C(=O)N1CCCC(C1)C(N)=O

Name:

(3S)-1-{(2R)-2-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propanoyl}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).