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BioLiP

PDB CCD ID: R62
Number of entries in BioLiP: 2
Chemical formula: C21 H22 N2 O2
InChI: InChI=1S/C21H22N2O2/c1-20(2)11-12-21(3,4)18-17(20)22-13-16(23-18)10-7-14-5-8-15(9-6-14)19(24)25/h5-6,8-9,13H,11-12H2,1-4H3,(H,24,25)
InChIKey: BUYUFJZVMVFQLQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1(CCC(c2c1ncc(n2)C#Cc3ccc(cc3)C(=O)O)(C)C)C
CACTVS 3.385CC1(C)CCC(C)(C)c2nc(cnc12)C#Cc3ccc(cc3)C(O)=O
Name:4-[2-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)ethynyl]benzoic acid
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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