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BioLiP

PDB CCD ID: 9U5
Number of entries in BioLiP: 1
Chemical formula: C23 H23 N O2
InChI: InChI=1S/C23H23NO2/c1-16(2)24-14-13-23(3,4)20-15-18(9-12-21(20)24)6-5-17-7-10-19(11-8-17)22(25)26/h7-16H,1-4H3,(H,25,26)
InChIKey: HXWVRWZLWIKKOS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)N1C=CC(C)(C)c2cc(ccc12)C#Cc3ccc(cc3)C(O)=O
OpenEye OEToolkits 2.0.6CC(C)N1C=CC(c2c1ccc(c2)C#Cc3ccc(cc3)C(=O)O)(C)C
Name:4-[2-(4,4-dimethyl-1-propan-2-yl-quinolin-6-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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