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BioLiP

PDB CCD ID: 2W0
Number of entries in BioLiP: 1
Chemical formula: C21 H24 O2
InChI: InChI=1S/C21H24O2/c1-15(7-4-8-16(2)14-21(22)23)13-18-10-6-11-19-17(3)9-5-12-20(18)19/h4-5,7-9,12-14H,6,10-11H2,1-3H3,(H,22,23)/b8-4+,15-7-,16-14+,18-13+
InChIKey: PUNLLTFBKSEJRJ-MLZXBFFUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(/C=C/C=C(C)\C=C\1CCCc2c(C)cccc\12)=C\C(O)=O
CACTVS 3.385CC(C=CC=C(C)C=C1CCCc2c(C)cccc12)=CC(O)=O
OpenEye OEToolkits 1.7.6Cc1cccc\2c1CCC/C2=C\C(=C/C=C/C(=C/C(=O)O)/C)\C
ACDLabs 12.01O=C(O)\C=C(\C=C\C=C(/C=C2/c1cccc(c1CCC2)C)C)C
OpenEye OEToolkits 1.7.6Cc1cccc2c1CCCC2=CC(=CC=CC(=CC(=O)O)C)C
Name:(2E,4E,6Z,8E)-3,7-dimethyl-8-(5-methyl-3,4-dihydronaphthalen-1(2H)-ylidene)octa-2,4,6-trienoic acid
ChEMBL: CHEMBL3289657
ZINC: ZINC000098208329
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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