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BioLiP

PDB CCD ID: 4J1
Number of entries in BioLiP: 3
Chemical formula: C22 H33 N5 O8
InChI: InChI=1S/C22H33N5O8/c28-13-18-19(30)20(31)21(32)22(35-18)34-10-4-2-6-15-12-27(26-25-15)9-3-1-5-14-7-8-17(29)16(24-14)11-23-33/h7-8,11-12,18-22,28-33H,1-6,9-10,13H2/b23-11-/t18-,19-,20+,21-,22-/m1/s1
InChIKey: CPMPZKJNKKACAD-PVOZXIKOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(nc1CCCCn2cc(nn2)CCCCO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)/C=N\O)O
OpenEye OEToolkits 2.0.7c1cc(c(nc1CCCCn2cc(nn2)CCCCOC3C(C(C(C(O3)CO)O)O)O)C=NO)O
CACTVS 3.385OC[C@H]1O[C@@H](OCCCCc2cn(CCCCc3ccc(O)c(\C=N/O)n3)nn2)[C@H](O)[C@@H](O)[C@@H]1O
CACTVS 3.385OC[CH]1O[CH](OCCCCc2cn(CCCCc3ccc(O)c(C=NO)n3)nn2)[CH](O)[CH](O)[CH]1O
Name:(2R,3R,4S,5S,6R)-2-[4-[1-[4-[6-[(Z)-hydroxyiminomethyl]-5-oxidanyl-pyridin-2-yl]butyl]-1,2,3-triazol-4-yl]butoxy]-6-(hydroxymethyl)oxane-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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