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BioLiP

PDB CCD ID: 5QY
Number of entries in BioLiP: 1
Chemical formula: C9 H10 N2 O
InChI: InChI=1S/C9H10N2O/c1-6-9(12)11-8-5-3-2-4-7(8)10-6/h2-6,10H,1H3,(H,11,12)/t6-/m0/s1
InChIKey: BEAJCHFCYQOFGS-LURJTMIESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@@H]1Nc2ccccc2NC1=O
OpenEye OEToolkits 2.0.4C[C@H]1C(=O)Nc2ccccc2N1
CACTVS 3.385C[CH]1Nc2ccccc2NC1=O
OpenEye OEToolkits 2.0.4CC1C(=O)Nc2ccccc2N1
Name:(3~{S})-3-methyl-3,4-dihydro-1~{H}-quinoxalin-2-one
ChEMBL: CHEMBL3818285
ZINC: ZINC000003883660
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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