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BioLiP

PDB CCD ID: WAV
Number of entries in BioLiP: 2
Chemical formula: C17 H30 N6 O8
InChI: InChI=1S/C17H30N6O8/c18-22-21-10-1-2-11(13(7-10)23(29)30)19-3-5-31-6-4-20-12-8-17(28,9-24)16(27)15(26)14(12)25/h1-2,7,12,14-16,19-22,24-28H,3-6,8-9,18H2/t12-,14-,15+,16-,17-/m0/s1
InChIKey: DYANQIPKBSETSL-RKOFLFEYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(cc1NNN)[N+](=O)[O-])NCCOCCN[C@H]2C[C@@]([C@H]([C@@H]([C@H]2O)O)O)(CO)O
CACTVS 3.385NNNc1ccc(NCCOCCN[CH]2C[C](O)(CO)[CH](O)[CH](O)[CH]2O)c(c1)[N+]([O-])=O
CACTVS 3.385NNNc1ccc(NCCOCCN[C@H]2C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]2O)c(c1)[N+]([O-])=O
ACDLabs 12.01N(CCOCCNc1ccc(cc1[N+]([O-])=O)NNN)C2C(C(O)C(C(CO)(C2)O)O)O
OpenEye OEToolkits 2.0.7c1cc(c(cc1NNN)[N+](=O)[O-])NCCOCCNC2CC(C(C(C2O)O)O)(CO)O
Name:(1S,2S,3R,4S,5S)-1-(hydroxymethyl)-5-{[2-(2-{[2-nitro-4-(triazan-1-yl)phenyl]amino}ethoxy)ethyl]amino}cyclohexane-1,2,3,4-tetrol
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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