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BioLiP Library

PDB CCD ID: 78F
Number of entries in BioLiP: 0
Chemical formula: C20 H34 N2 O6
InChI: InChI=1S/C20H34N2O6/c1-14(18(27-4)15(2)19(23)24)17(26-3)11-7-5-6-8-13-28-20(25)16-10-9-12-21-22-16/h5-7,11,14-18,21-22H,8-10,12-13H2,1-4H3,(H,23,24)/b6-5+,11-7+/t14-,15+,16-,17-,18+/m0/s1
InChIKey: RVXHEXPQUYKMGS-JONDYOLGSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CO[CH](C=CC=CCCOC(=O)[CH]1CCCNN1)[CH](C)[CH](OC)[CH](C)C(O)=O
ACDLabs 12.01C(C)(C(=O)O)C(OC)C(C)C([C@H]=C\C=C\CCOC(C1CCCNN1)=O)OC
OpenEye OEToolkits 2.0.6C[C@@H]([C@H](/C=C/C=C/CCOC(=O)[C@@H]1CCCNN1)OC)[C@H]([C@@H](C)C(=O)O)OC
CACTVS 3.385CO[C@@H](/C=C/C=C/CCOC(=O)[C@@H]1CCCNN1)[C@H](C)[C@@H](OC)[C@@H](C)C(O)=O
OpenEye OEToolkits 2.0.6CC(C(C=CC=CCCOC(=O)C1CCCNN1)OC)C(C(C)C(=O)O)OC
Name:(2R,3R,4S,5S,6E,8E)-11-{[(3S)-hexahydropyridazine-3-carbonyl]oxy}-3,5-dimethoxy-2,4-dimethylundeca-6,8-dienoic acid
ZINC: ZINC000584905198
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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