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BioLiP

PDB CCD ID: UIO
Number of entries in BioLiP: 2
Chemical formula: C26 H38 N6 O7
InChI: InChI=1S/C26H38N6O7/c33-17-22-24(35)25(36)23(34)16-31(22)10-4-2-1-3-8-27-20-6-5-18(15-21(20)32(37)38)19-7-9-28-26(29-19)30-11-13-39-14-12-30/h5-7,9,15,22-25,27,33-36H,1-4,8,10-14,16-17H2/t22-,23+,24-,25-/m1/s1
InChIKey: IKJZFVDMSJZYQQ-ZFFYZDHPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(cc1c2ccnc(n2)N3CCOCC3)[N+](=O)[O-])NCCCCCCN4CC(C(C(C4CO)O)O)O
OpenEye OEToolkits 2.0.7c1cc(c(cc1c2ccnc(n2)N3CCOCC3)[N+](=O)[O-])NCCCCCCN4C[C@@H]([C@H]([C@@H]([C@H]4CO)O)O)O
CACTVS 3.385OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCCNc2ccc(cc2[N+]([O-])=O)c3ccnc(n3)N4CCOCC4
ACDLabs 12.01OCC1C(O)C(O)C(O)CN1CCCCCCNc1ccc(cc1[N+]([O-])=O)c1nc(ncc1)N1CCOCC1
CACTVS 3.385OC[CH]1[CH](O)[CH](O)[CH](O)CN1CCCCCCNc2ccc(cc2[N+]([O-])=O)c3ccnc(n3)N4CCOCC4
Name:(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-({(4M)-4-[2-(morpholin-4-yl)pyrimidin-4-yl]-2-nitrophenyl}amino)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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