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BioLiP

PDB CCD ID: OSQ
Number of entries in BioLiP: 7
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:
SoftwareSMILES
CACTVS 3.385C[C@H]1Nc2c(NC1=O)cccc2C(=O)NCC(F)(F)CN3CCCc4ccccc34
OpenEye OEToolkits 2.0.7C[C@@H]1C(=O)Nc2cccc(c2N1)C(=O)NCC(CN3CCCc4c3cccc4)(F)F
OpenEye OEToolkits 2.0.7CC1C(=O)Nc2cccc(c2N1)C(=O)NCC(CN3CCCc4c3cccc4)(F)F
CACTVS 3.385C[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, Peter L 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).

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