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BioLiP

PDB CCD ID: BW6
Number of entries in BioLiP: 1
Chemical formula: C17 H19 N3 O
InChI: InChI=1S/C17H19N3O/c1-11-17(21)19(2)15-8-5-12(14-4-3-9-18-14)10-16(15)20(11)13-6-7-13/h3-5,8-11,13,18H,6-7H2,1-2H3/t11-/m1/s1
InChIKey: ZSPWREXVPNMKQP-LLVKDONJSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH]1N(C2CC2)c3cc(ccc3N(C)C1=O)c4[nH]ccc4
CACTVS 3.385C[C@H]1N(C2CC2)c3cc(ccc3N(C)C1=O)c4[nH]ccc4
OpenEye OEToolkits 2.0.6CC1C(=O)N(c2ccc(cc2N1C3CC3)c4ccc[nH]4)C
OpenEye OEToolkits 2.0.6C[C@@H]1C(=O)N(c2ccc(cc2N1C3CC3)c4ccc[nH]4)C
Name:(3~{R})-4-cyclopropyl-1,3-dimethyl-6-(1~{H}-pyrrol-2-yl)-3~{H}-quinoxalin-2-one
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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