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BioLiP

PDB CCD ID: PWZ
Number of entries in BioLiP: 2
Chemical formula: C21 H34 O4
InChI: InChI=1S/C21H34O4/c1-2-3-6-9-17(22)12-13-18-16-14-20(25-15-16)19(18)10-7-4-5-8-11-21(23)24/h4,7,12-13,16-20,22H,2-3,5-6,8-11,14-15H2,1H3,(H,23,24)/b7-4+,13-12+/t16-,17+,18+,19-,20-/m1/s1
InChIKey: DJKDIKIDYDXHDD-JVCJGEKZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CCCCC[C@H](O)/C=C/[C@H]1[C@H]2CO[C@H](C2)[C@@H]1C\C=C\CCCC(O)=O
OpenEye OEToolkits 1.7.6CCCCC[C@@H](/C=C/[C@H]1[C@@H]2C[C@H]([C@@H]1C/C=C/CCCC(=O)O)OC2)O
CACTVS 3.370CCCCC[CH](O)C=C[CH]1[CH]2CO[CH](C2)[CH]1CC=CCCCC(O)=O
ACDLabs 12.01O=C(O)CCC/C=C/CC2C1OCC(C1)C2/C=C/C(O)CCCCC
OpenEye OEToolkits 1.7.6CCCCCC(C=CC1C2CC(C1CC=CCCCC(=O)O)OC2)O
Name:(5E)-7-{(1R,4S,5S,6R)-5-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-2-oxabicyclo[2.2.1]hept-6-yl}hept-5-enoic acid
ZINC: ZINC000064857962
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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