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BioLiP

PDB CCD ID: R6B
Number of entries in BioLiP: 2
Chemical formula: C23 H27 N O2
InChI: InChI=1S/C23H27NO2/c1-16(2)24-14-13-23(3,4)20-15-19(10-11-21(20)24)18-8-5-17(6-9-18)7-12-22(25)26/h5-12,15-16H,13-14H2,1-4H3,(H,25,26)/b12-7+
InChIKey: CBXGBVMKROHWAL-KPKJPENVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)N1CCC(c2c1ccc(c2)c3ccc(cc3)C=CC(=O)O)(C)C
OpenEye OEToolkits 2.0.7CC(C)N1CCC(c2c1ccc(c2)c3ccc(cc3)/C=C/C(=O)O)(C)C
CACTVS 3.385CC(C)N1CCC(C)(C)c2cc(ccc12)c3ccc(\C=C\C(O)=O)cc3
CACTVS 3.385CC(C)N1CCC(C)(C)c2cc(ccc12)c3ccc(C=CC(O)=O)cc3
Name:(~{E})-3-[4-(4,4-dimethyl-1-propan-2-yl-2,3-dihydroquinolin-6-yl)phenyl]prop-2-enoic 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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