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BioLiP

PDB CCD ID: 29V
Number of entries in BioLiP: 1
Chemical formula: C21 H26 O2
InChI: InChI=1S/C21H26O2/c1-15(7-6-8-16(2)14-21(22)23)13-18-12-11-17(3)19-9-4-5-10-20(18)19/h4-5,7-10,13,17H,6,11-12,14H2,1-3H3,(H,22,23)/b15-7-,16-8+,18-13+/t17-/m0/s1
InChIKey: AAFLIKIWMRJTLU-JOVHMOHQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC1CCC(=CC(=CCC=C(C)CC(=O)O)C)c2c1cccc2
OpenEye OEToolkits 1.7.6C[C@H]1CC/C(=C\C(=C/C/C=C(\C)/CC(=O)O)\C)/c2c1cccc2
ACDLabs 12.01O=C(O)CC(=C\C/C=C(\C=C2\c1c(cccc1)C(CC2)C)C)\C
CACTVS 3.385C[C@H]1CC\C(=C/C(C)=C\C\C=C(/C)CC(O)=O)c2ccccc12
CACTVS 3.385C[CH]1CCC(=CC(C)=CCC=C(C)CC(O)=O)c2ccccc12
Name:(3E,6Z,8E)-3,7-dimethyl-8-[(4S)-4-methyl-3,4-dihydronaphthalen-1(2H)-ylidene]octa-3,6-dienoic acid
ZINC: ZINC000095920590
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)(download the PDF file).
  • 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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