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BioLiP

PDB CCD ID: 5SJ
Number of entries in BioLiP: 1
Chemical formula: C12 H14 N2 O3
InChI: InChI=1S/C12H14N2O3/c1-3-17-12(16)8-4-5-9-10(6-8)14-11(15)7(2)13-9/h4-7,13H,3H2,1-2H3,(H,14,15)/t7-/m1/s1
InChIKey: MLLYUWSDLZJMSV-SSDOTTSWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4CCOC(=O)c1ccc2c(c1)NC(=O)[C@H](N2)C
OpenEye OEToolkits 2.0.4CCOC(=O)c1ccc2c(c1)NC(=O)C(N2)C
CACTVS 3.385CCOC(=O)c1ccc2N[C@H](C)C(=O)Nc2c1
CACTVS 3.385CCOC(=O)c1ccc2N[CH](C)C(=O)Nc2c1
Name:ethyl (2~{R})-2-methyl-3-oxidanylidene-2,4-dihydro-1~{H}-quinoxaline-6-carboxylate
ZINC: ZINC000072313746
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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