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BioLiP

PDB CCD ID: RE9
Number of entries in BioLiP: 1
Chemical formula: C20 H28 O2
InChI: InChI=1S/C20H28O2/c1-14(12-18(21)22)8-6-11-20(5)13-17-16(15(20)2)9-7-10-19(17,3)4/h6,8,12H,2,7,9-11,13H2,1,3-5H3,(H,21,22)/b8-6+,14-12+/t20-/m1/s1
InChIKey: HEVXQLBAMFMFKU-IAZPEVBMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=CC(=O)O)C=CCC1(CC2=C(C1=C)CCCC2(C)C)C
OpenEye OEToolkits 1.5.0C\C(=C/C(=O)O)\C=C\C[C@@]1(CC2=C(C1=C)CCCC2(C)C)C
CACTVS 3.341CC(/C=C/C[C@]1(C)CC2=C(CCCC2(C)C)C1=C)=C\C(O)=O
CACTVS 3.341CC(C=CC[C]1(C)CC2=C(CCCC2(C)C)C1=C)=CC(O)=O
ACDLabs 10.04O=C(O)\C=C(\C=C\CC1(C(/C2=C(C1)C(CCC2)(C)C)=C)C)C
Name:6-(2,3,4,5,6,7-HEXAHYDRO-2,4,4-TRIMETHYL-1-METYLENEINDEN-2-YL)-3-METHYLHEXA-2,4-DIENOIC ACID
DrugBank: DB08467
ZINC: ZINC000015475858
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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