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BioLiP

PDB CCD ID: 7P8
Number of entries in BioLiP: 2
Chemical formula: C14 H28 N2 O7
InChI: InChI=1S/C14H28N2O7/c1-5-4-6(17)9(18)14(22-5)23-13-11(20)7(15-2)10(19)8(16-3)12(13)21/h5-21H,4H2,1-3H3/t5-,6+,7-,8+,9-,10+,11+,12-,13-,14+/m1/s1
InChIKey: CXLUHLODGLESQP-SLGICJDNSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1CC(C(C(O1)OC2C(C(C(C(C2O)NC)O)NC)O)O)O
OpenEye OEToolkits 2.0.7C[C@@H]1C[C@@H]([C@H]([C@@H](O1)OC2[C@@H]([C@H](C([C@H]([C@@H]2O)NC)O)NC)O)O)O
CACTVS 3.385CN[C@H]1[C@@H](O)[C@@H](NC)[C@H](O)[C@@H](O[C@@H]2O[C@H](C)C[C@H](O)[C@H]2O)[C@@H]1O
CACTVS 3.385CN[CH]1[CH](O)[CH](NC)[CH](O)[CH](O[CH]2O[CH](C)C[CH](O)[CH]2O)[CH]1O
Name:(1~{S},2~{R},4~{S},5~{R})-2,4-bis(methylamino)-6-[(2~{S},3~{R},4~{S},6~{R})-6-methyl-3,4-bis(oxidanyl)oxan-2-yl]oxy-cyclohexane-1,3,5-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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