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BioLiP Library

PDB CCD ID: UF6
Number of entries in BioLiP: 2
Chemical formula: C23 H32 N4 O6
InChI: InChI=1S/C23H32N4O6/c28-15-20-22(30)23(31)21(29)14-26(20)10-4-2-1-3-7-25-18-11-17(12-19(13-18)27(32)33)16-5-8-24-9-6-16/h5-6,8-9,11-13,20-23,25,28-31H,1-4,7,10,14-15H2/t20-,21+,22-,23-/m0/s1
InChIKey: MVGXUAWNTZOMGP-BJESRGMDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cnccc1c2cc(cc(c2)[N+](=O)[O-])NCCCCCCN3CC(C(C(C3CO)O)O)O
OpenEye OEToolkits 2.0.7c1cnccc1c2cc(cc(c2)[N+](=O)[O-])NCCCCCCN3C[C@H]([C@@H]([C@H]([C@@H]3CO)O)O)O
ACDLabs 12.01[O-][N+](=O)c1cc(cc(c1)NCCCCCCN1CC(O)C(O)C(O)C1CO)c1ccncc1
CACTVS 3.385OC[CH]1[CH](O)[CH](O)[CH](O)CN1CCCCCCNc2cc(cc(c2)[N+]([O-])=O)c3ccncc3
CACTVS 3.385OC[C@H]1[C@H](O)[C@@H](O)[C@H](O)CN1CCCCCCNc2cc(cc(c2)[N+]([O-])=O)c3ccncc3
Name:(2S,3S,4S,5R)-2-(hydroxymethyl)-1-{6-[3-nitro-5-(pyridin-4-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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