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BioLiP

PDB CCD ID: 7AB
Number of entries in BioLiP: 1
Chemical formula: C21 H28 O
InChI: InChI=1S/C21H28O/c1-16(19-10-8-18(9-11-19)13-15-22)7-12-20-17(2)6-5-14-21(20,3)4/h7-8,10,12-13,15H,5-6,9,11,14H2,1-4H3/b12-7+,18-13-,19-16-
InChIKey: QLEXUFWJSPRFOP-LCYNHIKNSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C\1CC(C=CC/1=C(\C=C\C=2C(C)(CCCC=2C)C)C)=[C@H]C=O
OpenEye OEToolkits 2.0.6CC1=C(C(CCC1)(C)C)C=CC(=C2CCC(=CC=O)C=C2)C
OpenEye OEToolkits 2.0.6CC1=C(C(CCC1)(C)C)/C=C/C(=C/2\CC/C(=C\C=O)/C=C2)/C
CACTVS 3.385CC1=C(\C=C\C(C)=C2/CCC(=C\C=O)/C=C2)C(C)(C)CCC1
CACTVS 3.385CC1=C(C=CC(C)=C2CCC(=CC=O)C=C2)C(C)(C)CCC1
Name:(2E)-{(4E)-4-[(3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-ylidene]cyclohex-2-en-1-ylidene}acetaldehyde
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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