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BioLiP Library

PDB CCD ID: 5X7
Number of entries in BioLiP: 2
Chemical formula: C26 H36 N4 O7
InChI: InChI=1S/C26H36N4O7/c1-16-11-28(12-17(2)37-16)20-7-8-21(22(9-20)30(35)36)27-10-18-3-5-19(6-4-18)13-29-14-24(32)26(34)25(33)23(29)15-31/h3-9,16-17,23-27,31-34H,10-15H2,1-2H3/t16-,17+,23-,24+,25-,26-/m1/s1
InChIKey: JOGXSPCVKVNMOH-ROBXLRKYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1CN(CC(O1)C)c2ccc(c(c2)[N+](=O)[O-])NCc3ccc(cc3)CN4CC(C(C(C4CO)O)O)O
OpenEye OEToolkits 2.0.7C[C@@H]1CN(C[C@@H](O1)C)c2ccc(c(c2)[N+](=O)[O-])NCc3ccc(cc3)CN4C[C@@H]([C@H]([C@@H]([C@H]4CO)O)O)O
CACTVS 3.385C[C@@H]1CN(C[C@H](C)O1)c2ccc(NCc3ccc(CN4C[C@H](O)[C@@H](O)[C@H](O)[C@H]4CO)cc3)c(c2)[N+]([O-])=O
CACTVS 3.385C[CH]1CN(C[CH](C)O1)c2ccc(NCc3ccc(CN4C[CH](O)[CH](O)[CH](O)[CH]4CO)cc3)c(c2)[N+]([O-])=O
ACDLabs 12.01CC1CN(CC(C)O1)c1cc([N+]([O-])=O)c(NCc2ccc(CN3CC(O)C(O)C(O)C3CO)cc2)cc1
Name:(2R,3R,4R,5S)-1-{[4-({4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-nitroanilino}methyl)phenyl]methyl}-2-(hydroxymethyl)piperidine-3,4,5-triol
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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