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BioLiP

PDB CCD ID: ARL
Number of entries in BioLiP: 1
Chemical formula: C23 H32 O2
InChI: InChI=1S/C23H32O2/c1-16(12-21(24)25)10-9-11-17(2)18-13-19(22(3,4)5)15-20(14-18)23(6,7)8/h9-15H,1-8H3,(H,24,25)/b10-9+,16-12+,17-11+
InChIKey: JMPZTWDLOGTBPM-OUQSKUGOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C\C(=C/C(=O)O)\C=C\C=C(/C)\c1cc(cc(c1)C(C)(C)C)C(C)(C)C
OpenEye OEToolkits 1.5.0CC(=CC(=O)O)C=CC=C(C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C
CACTVS 3.341CC(C=CC=C(C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)=CC(O)=O
CACTVS 3.341CC(/C=C/C=C(\C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)=C\C(O)=O
ACDLabs 10.04O=C(O)\C=C(\C=C\C=C(\c1cc(cc(c1)C(C)(C)C)C(C)(C)C)C)C
Name:7-(3,5-DITERT-BUTYLPHENYL)-3-METHYLOCTA-2,4,6-TRIENOIC ACID
ChEMBL: CHEMBL89241
DrugBank: DB05785
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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