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BioLiP

PDB CCD ID: PVC
Number of entries in BioLiP: 1
Chemical formula: C22 H40 O8
InChI: InChI=1S/C22H40O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(24)30-16-17(23)19(25)20(26)21(27)22(28)29/h17,19,23,25-27H,2-16H2,1H3,(H,28,29)/b21-20-/t17-,19+/m0/s1
InChIKey: XWTWKBKNEMLBKW-KCWNHAIFSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(OCC(O)C(O)C(/O)=C(/O)C(=O)O)CCCCCCCCCCCCCCC
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCCC(=O)OC[C@@H]([C@H](/C(=C(\C(=O)O)/O)/O)O)O
CACTVS 3.341CCCCCCCCCCCCCCCC(=O)OC[CH](O)[CH](O)C(O)=C(O)C(O)=O
CACTVS 3.341CCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@@H](O)\C(O)=C(O)/C(O)=O
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCCC(=O)OCC(C(C(=C(C(=O)O)O)O)O)O
Name:(2E,4R,5S)-2,3,4,5-TETRAHYDROXY-6-(PALMITOYLOXY)HEX-2-ENOIC ACID
DrugBank: DB08438
ZINC: ZINC000100036745
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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