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BioLiP

PDB CCD ID: FJJ
Number of entries in BioLiP: 2
Chemical formula: C32 H52 N2 O10
InChI: InChI=1S/C32H52N2O10/c1-2-3-4-5-9-17-27(38)34-23(21-43-32-31(42)30(41)29(40)25(20-35)44-32)28(39)24(36)16-12-18-26(37)33-19-11-10-15-22-13-7-6-8-14-22/h6-8,13-14,19,23-25,28-32,35-36,39-42H,2-5,9-12,15-18,20-21H2,1H3,(H,34,38)/b33-19+/t23-,24+,25+,28-,29-,30-,31+,32-/m0/s1
InChIKey: KBQLDQWXUVXGEJ-XHVGTUSXSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCC(=O)N=CCCCc2ccccc2
ACDLabs 12.01C(COC1OC(CO)C(O)C(C1O)O)(C(O)C(CCCC(=O)N=[C@H]CCCc2ccccc2)O)NC(CCCCCCC)=O
OpenEye OEToolkits 2.0.6CCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCC(=O)/N=C/CCCc2ccccc2)O)O
OpenEye OEToolkits 2.0.6CCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C(CCCC(=O)N=CCCCc2ccccc2)O)O
CACTVS 3.385CCCCCCCC(=O)N[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)[CH](O)[CH](O)CCCC(=O)N=CCCCc2ccccc2
Name:(5R,6S,7S)-5,6-dihydroxy-7-(octanoylamino)-N-[(1E)-4-phenylbutylidene]-8-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}octanamide (non-preferred name)
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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