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BioLiP Library

PDB CCD ID: 9LT
Number of entries in BioLiP: 1
Chemical formula: C22 H20 F N5 O3
InChI: InChI=1S/C22H20FN5O3/c1-3-28-17-8-7-14(12-16(17)25-21(30)22(28)31)20(29)26-18(19-24-9-10-27(19)2)13-5-4-6-15(23)11-13/h4-12,18H,3H2,1-2H3,(H,25,30)(H,26,29)/t18-/m1/s1
InChIKey: ORFTXHBAJDABTM-GOSISDBHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCN1C(=O)C(=O)Nc2cc(ccc12)C(=O)N[C@H](c3cccc(F)c3)c4nccn4C
OpenEye OEToolkits 2.0.6CCN1c2ccc(cc2NC(=O)C1=O)C(=O)N[C@H](c3cccc(c3)F)c4nccn4C
OpenEye OEToolkits 2.0.6CCN1c2ccc(cc2NC(=O)C1=O)C(=O)NC(c3cccc(c3)F)c4nccn4C
CACTVS 3.385CCN1C(=O)C(=O)Nc2cc(ccc12)C(=O)N[CH](c3cccc(F)c3)c4nccn4C
Name:1-ethyl-~{N}-[(~{R})-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2,3-bis(oxidanylidene)-4~{H}-quinoxaline-6-carboxamide
ZINC: ZINC000012575950
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)(download the PDF file).
  • 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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