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BioLiP

PDB CCD ID: 5GV
Number of entries in BioLiP: 1
Chemical formula: C11 H12 N2 O3
InChI: InChI=1S/C11H12N2O3/c1-2-7-10(14)13-9-5-6(11(15)16)3-4-8(9)12-7/h3-5,7,12H,2H2,1H3,(H,13,14)(H,15,16)/t7-/m1/s1
InChIKey: RSQRDVPENVGBIX-SSDOTTSWSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C1C(Nc2c(N1)cc(cc2)C(O)=O)CC
OpenEye OEToolkits 1.9.2CC[C@@H]1C(=O)Nc2cc(ccc2N1)C(=O)O
OpenEye OEToolkits 1.9.2CCC1C(=O)Nc2cc(ccc2N1)C(=O)O
CACTVS 3.385CC[C@H]1Nc2ccc(cc2NC1=O)C(O)=O
CACTVS 3.385CC[CH]1Nc2ccc(cc2NC1=O)C(O)=O
Name:(2R)-2-ethyl-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxylic acid
ChEMBL: CHEMBL3819225
ZINC: ZINC000035411550
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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