BioLiP

PDB

BioLiP

PDB CCD ID:

G1H

Number of entries in BioLiP:

Chemical formula:

C16 H16 F3 N3 O4

InChI:

InChI=1S/C16H16F3N3O4/c1-8-4-3-5-9(2)21(8)15-20-14(23)11-6-10(16(17,18)19)7-12(22(24)25)13(11)26-15/h6-9H,3-5H2,1-2H3/t8-,9+

InChIKey:

AFGNZAKVTALLAQ-DTORHVGOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	C[C@@H]1CCC[C@@H](N1C2=NC(=O)c3cc(cc(c3O2)[N+](=O)[O-])C(F)(F)F)C
OpenEye OEToolkits 2.0.6	CC1CCCC(N1C2=NC(=O)c3cc(cc(c3O2)[N+](=O)[O-])C(F)(F)F)C
CACTVS 3.385	C[CH]1CCC[CH](C)N1C2=NC(=O)c3cc(cc(c3O2)[N+]([O-])=O)C(F)(F)F
CACTVS 3.385	C[C@H]1CCC[C@@H](C)N1C2=NC(=O)c3cc(cc(c3O2)[N+]([O-])=O)C(F)(F)F

Name:

2-[(2~{S},6~{R})-2,6-dimethylpiperidin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-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).