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BioLiP

PDB CCD ID: Y08
Number of entries in BioLiP: 2
Chemical formula: C22 H38 N2 O6
InChI: InChI=1S/C22H38N2O6/c1-22(2,3)10-9-16(25)17(26)18(27)19(30-4)20(28)23-12-14-6-5-11-24(13-14)21(29)15-7-8-15/h9-10,14-19,25-27H,5-8,11-13H2,1-4H3,(H,23,28)/b10-9+/t14-,16+,17-,18+,19+/m0/s1
InChIKey: JFNUXOSYQRHRBI-NNURDPEKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CO[C@H]([C@H](O)[C@@H](O)[C@H](O)\C=C\C(C)(C)C)C(=O)NC[C@@H]1CCCN(C1)C(=O)C2CC2
ACDLabs 12.01O=C(N1CCCC(CNC(=O)C(OC)C(O)C(O)C(O)/C=C/C(C)(C)C)C1)C2CC2
OpenEye OEToolkits 1.7.6CC(C)(C)C=CC(C(C(C(C(=O)NCC1CCCN(C1)C(=O)C2CC2)OC)O)O)O
OpenEye OEToolkits 1.7.6CC(C)(C)/C=C/[C@H]([C@@H]([C@H]([C@H](C(=O)NC[C@@H]1CCCN(C1)C(=O)C2CC2)OC)O)O)O
CACTVS 3.370CO[CH]([CH](O)[CH](O)[CH](O)C=CC(C)(C)C)C(=O)NC[CH]1CCCN(C1)C(=O)C2CC2
Name:(E,2R,3R,4S,5R)-N-[[(3S)-1-cyclopropylcarbonylpiperidin-3-yl]methyl]-2-methoxy-8,8-dimethyl-3,4,5-tris(oxidanyl)non-6-enamide
ZINC: ZINC000066166119
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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