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BioLiP

PDB CCD ID: 3SV
Number of entries in BioLiP: 1
Chemical formula: C23 H40 O2
InChI: InChI=1S/C23H40O2/c1-6-20-11-8-12-21(22(20)14-13-17(2)3)15-18(4)9-7-10-19(5)16-23(24)25/h15,17-19H,6-14,16H2,1-5H3,(H,24,25)/b21-15+/t18-,19-/m0/s1
InChIKey: XIXDFZCDSAMZDB-AQOSXKMFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCC1=C(/C(=C/C(C)CCCC(C)CC(=O)O)/CCC1)CCC(C)C
CACTVS 3.385CCC1=C(CCC(C)C)/C(CCC1)=C/[C@@H](C)CCC[C@H](C)CC(O)=O
CACTVS 3.385CCC1=C(CCC(C)C)C(CCC1)=C[CH](C)CCC[CH](C)CC(O)=O
OpenEye OEToolkits 1.7.6CCC1=C(C(=CC(C)CCCC(C)CC(=O)O)CCC1)CCC(C)C
ACDLabs 12.01O=C(O)CC(C)CCCC(\C=C1\C(=C(CC)CCC1)CCC(C)C)C
Name:(3S,7S,8E)-8-[3-ethyl-2-(3-methylbutyl)cyclohex-2-en-1-ylidene]-3,7-dimethyloctanoic acid
ZINC: ZINC000263621218
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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