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BioLiP

PDB CCD ID: 3RB
Number of entries in BioLiP: 1
Chemical formula: C21 H24 O2
InChI: InChI=1S/C21H24O2/c1-16(8-7-9-17(2)15-21(22)23)14-19-12-4-3-10-18-11-5-6-13-20(18)19/h5-9,11,13-15H,3-4,10,12H2,1-2H3,(H,22,23)/b9-7+,16-8-,17-15+,19-14+
InChIKey: GVIXTTYIECEGAU-IVVJPBLYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)\C=C(\C=C\C=C(/C=C2/c1c(cccc1)CCCC2)C)C
CACTVS 3.385CC(C=CC=C(C)C=C1CCCCc2ccccc12)=CC(O)=O
CACTVS 3.385CC(/C=C/C=C(C)\C=C\1CCCCc2ccccc\12)=C\C(O)=O
OpenEye OEToolkits 1.7.6C/C(=C\C(=O)O)/C=C/C=C(/C)\C=C\1/CCCCc2c1cccc2
OpenEye OEToolkits 1.7.6CC(=CC(=O)O)C=CC=C(C)C=C1CCCCc2c1cccc2
Name:(2E,4E,6Z,8E)-3,7-dimethyl-8-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylidene)octa-2,4,6-trienoic acid
ChEMBL: CHEMBL3622719
ZINC: ZINC000141931770
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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