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BioLiP

PDB CCD ID: 5Z6
Number of entries in BioLiP: 1
Chemical formula: C24 H28 O3
InChI: InChI=1S/C24H28O3/c1-23(2,3)19-13-18(14-20(15-19)24(4,5)6)21(25)12-9-16-7-10-17(11-8-16)22(26)27/h7-15H,1-6H3,(H,26,27)/b12-9+
InChIKey: FOUVTBKPJRMLPE-FMIVXFBMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(C)c1cc(cc(c1)C(C)(C)C)C(=O)C=Cc2ccc(cc2)C(=O)O
CACTVS 3.385CC(C)(C)c1cc(cc(c1)C(C)(C)C)C(=O)\C=C\c2ccc(cc2)C(O)=O
OpenEye OEToolkits 2.0.7CC(C)(C)c1cc(cc(c1)C(C)(C)C)C(=O)/C=C/c2ccc(cc2)C(=O)O
CACTVS 3.385CC(C)(C)c1cc(cc(c1)C(C)(C)C)C(=O)C=Cc2ccc(cc2)C(O)=O
Name:4-[(E)-3-(3,5-ditert-butylphenyl)-3-oxidanylidene-prop-1-enyl]benzoic acid
ChEMBL: CHEMBL285480
ZINC: ZINC000005355080
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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