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BioLiP

PDB CCD ID: 9L5
Number of entries in BioLiP: 1
Chemical formula: C19 H23 N5 O2
InChI: InChI=1S/C19H23N5O2/c1-6-24-17-8-7-14(9-16(17)21-12(3)19(24)26)18(25)22-11(2)15-10-20-23(5)13(15)4/h7-11H,6H2,1-5H3,(H,22,25)/t11-/m0/s1
InChIKey: ZHMKNBFQCHDNKP-NSHDSACASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCN1c2ccc(cc2N=C(C1=O)C)C(=O)NC(C)c3cnn(c3C)C
OpenEye OEToolkits 2.0.6CCN1c2ccc(cc2N=C(C1=O)C)C(=O)N[C@@H](C)c3cnn(c3C)C
CACTVS 3.385CCN1C(=O)C(=Nc2cc(ccc12)C(=O)N[C@@H](C)c3cnn(C)c3C)C
CACTVS 3.385CCN1C(=O)C(=Nc2cc(ccc12)C(=O)N[CH](C)c3cnn(C)c3C)C
Name:~{N}-[(1~{S})-1-(1,5-dimethylpyrazol-4-yl)ethyl]-1-ethyl-3-methyl-2-oxidanylidene-quinoxaline-6-carboxamide
ZINC: ZINC000040087267
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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