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BioLiP

PDB CCD ID: B6M
Number of entries in BioLiP: 0
Chemical formula: C23 H45 N5 O14
InChI: InChI=1S/C23H45N5O14/c24-2-7-13(32)15(34)10(27)21(37-7)41-19-9(4-30)39-23(17(19)36)42-20-12(31)5(25)1-6(26)18(20)40-22-11(28)16(35)14(33)8(3-29)38-22/h5-23,29-36H,1-4,24-28H2/t5-,6-,7+,8-,9+,10-,11-,12+,13+,14-,15-,16+,17-,18-,19+,20+,21+,22-,23-/m1/s1
InChIKey: UOZODPSAJZTQNH-JMVAARTISA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC[CH]1O[CH](O[CH]2[CH](O)[CH](O[CH]2CO)O[CH]3[CH](O)[CH](N)C[CH](N)[CH]3O[CH]4O[CH](CO)[CH](O)[CH](O)[CH]4N)[CH](N)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.6C1C(C(C(C(C1N)OC2C(C(C(C(O2)CO)O)O)N)OC3C(C(C(O3)CO)OC4C(C(C(C(O4)CN)O)O)N)O)O)N
CACTVS 3.385NC[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]2CO)O[C@H]3[C@@H](O)[C@H](N)C[C@@H](N)[C@H]3O[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]4N)[C@H](N)[C@@H](O)[C@H]1O
OpenEye OEToolkits 2.0.6C1[C@H]([C@@H]([C@@H]([C@@H]([C@@H]1N)O[C@@H]2[C@@H]([C@@H]([C@@H]([C@H](O2)CO)O)O)N)O[C@@H]3[C@@H]([C@H]([C@@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@@H](O4)CN)O)O)N)O)O)N
ACDLabs 12.01C1(OC(C(C(C1N)O)O)CO)OC2C(CC(N)C(C2OC3OC(C(C3O)OC4C(N)C(C(C(CN)O4)O)O)CO)O)N
Name:(1R,2S,3S,4R,6R)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-alpha-L-altropyranosyl)-beta-L-arabinofuranosyl]oxy}-3-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-allopyranoside
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).
  • 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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