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BioLiP

PDB CCD ID: YZ6
Number of entries in BioLiP: 1
Chemical formula: C25 H35 N O6
InChI: InChI=1S/C25H35NO6/c1-25(2,3)14-12-19(27)21(28)22(29)23(31-4)24(30)26-15-13-18(20-11-8-16-32-20)17-9-6-5-7-10-17/h5-12,14,16,18-19,21-23,27-29H,13,15H2,1-4H3,(H,26,30)/b14-12+/t18-,19-,21+,22-,23-/m1/s1
InChIKey: WQHBNFLTBJLEJU-VQDAETQCSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(NCCC(c1occc1)c2ccccc2)C(OC)C(O)C(O)C(O)/C=C/C(C)(C)C
CACTVS 3.370CO[CH]([CH](O)[CH](O)[CH](O)C=CC(C)(C)C)C(=O)NCC[CH](c1occc1)c2ccccc2
CACTVS 3.370CO[C@H]([C@H](O)[C@@H](O)[C@H](O)\C=C\C(C)(C)C)C(=O)NCC[C@@H](c1occc1)c2ccccc2
OpenEye OEToolkits 1.7.6CC(C)(C)C=CC(C(C(C(C(=O)NCCC(c1ccccc1)c2ccco2)OC)O)O)O
OpenEye OEToolkits 1.7.6CC(C)(C)/C=C/[C@H]([C@@H]([C@H]([C@H](C(=O)NCC[C@H](c1ccccc1)c2ccco2)OC)O)O)O
Name:(E,2R,3R,4S,5R)-N-[(3R)-3-(furan-2-yl)-3-phenyl-propyl]-2-methoxy-8,8-dimethyl-3,4,5-tris(oxidanyl)non-6-enamide
ZINC: ZINC000095576254
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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