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BioLiP Library

PDB CCD ID: UGO
Number of entries in BioLiP: 2
Chemical formula: C22 H32 N5 O6
InChI: InChI=1S/C22H32N5O6/c28-14-18-20(30)21(31)19(29)13-26(18)11-4-2-1-3-8-23-16-7-6-15(12-17(16)27(32)33)22-24-9-5-10-25-22/h5-7,9-10,12,18-21,23,28-32H,1-4,8,11,13-14H2/t18-,19+,20-,21-/m1/s1
InChIKey: WPRQGBYRQQLONQ-PLACYPQZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cnc(nc1)c2ccc(c(c2)[N+](=O)[OH-])NCCCCCCN3C[C@@H]([C@H]([C@@H]([C@H]3CO)O)O)O
CACTVS 3.385OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCCNc2ccc(cc2[N+]([OH-])=O)c3ncccn3
CACTVS 3.385OC[CH]1[CH](O)[CH](O)[CH](O)CN1CCCCCCNc2ccc(cc2[N+]([OH-])=O)c3ncccn3
ACDLabs 12.01O=N(=O)c1cc(ccc1NCCCCCCN1CC(O)C(O)C(O)C1CO)c1ncccn1
OpenEye OEToolkits 2.0.7c1cnc(nc1)c2ccc(c(c2)[N+](=O)[OH-])NCCCCCCN3CC(C(C(C3CO)O)O)O
Name:(2R,3R,4R,5S)-2-(hydroxymethyl)-1-{6-[2-nitro-4-(pyrimidin-2-yl)anilino]hexyl}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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