BioLiP

PDB

BioLiP

PDB CCD ID:

A1CYC

Number of entries in BioLiP:

Chemical formula:

C11 H14 F3 N3 O2

InChI:

InChI=1S/C11H14F3N3O2/c1-8-7-19-5-4-17(8)10(18)6-16-3-2-9(15-16)11(12,13)14/h2-3,8H,4-7H2,1H3/t8-/m0/s1

InChIKey:

IHWVDPUKPLKKMT-QMMMGPOBSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH]1COCCN1C(=O)Cn2ccc(n2)C(F)(F)F
ACDLabs 14.52	CC1COCCN1C(=O)Cn1ccc(n1)C(F)(F)F
OpenEye OEToolkits 3.1.0.0	CC1COCCN1C(=O)Cn2ccc(n2)C(F)(F)F
CACTVS 3.385 OpenEye OEToolkits 3.1.0.0	C[C@H]1COCCN1C(=O)Cn2ccc(n2)C(F)(F)F

Name:

1-[(3S)-3-methylmorpholin-4-yl]-2-[3-(trifluoromethyl)-1H-pyrazol-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).