BioLiP

PDB

BioLiP

PDB CCD ID:

OSQ

Number of entries in BioLiP:

Chemical formula:

C22 H24 F2 N4 O2

InChI:

InChI=1S/C22H24F2N4O2/c1-14-20(29)27-17-9-4-8-16(19(17)26-14)21(30)25-12-22(23,24)13-28-11-5-7-15-6-2-3-10-18(15)28/h2-4,6,8-10,14,26H,5,7,11-13H2,1H3,(H,25,30)(H,27,29)/t14-/m1/s1

InChIKey:

HTEQIZSWLJNYLH-CQSZACIVSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@H]1Nc2c(NC1=O)cccc2C(=O)NCC(F)(F)CN3CCCc4ccccc34
OpenEye OEToolkits 2.0.7	C[C@@H]1C(=O)Nc2cccc(c2N1)C(=O)NCC(CN3CCCc4c3cccc4)(F)F
OpenEye OEToolkits 2.0.7	CC1C(=O)Nc2cccc(c2N1)C(=O)NCC(CN3CCCc4c3cccc4)(F)F
CACTVS 3.385	C[CH]1Nc2c(NC1=O)cccc2C(=O)NCC(F)(F)CN3CCCc4ccccc34

Name:

(3~{R})-~{N}-[3-(3,4-dihydro-2~{H}-quinolin-1-yl)-2,2-bis(fluoranyl)propyl]-3-methyl-2-oxidanylidene-3,4-dihydro-1~{H}-quinoxaline-5-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).