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B31 : Summary
Code
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B31
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One-letter code
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X
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Molecule name
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(2S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2,6-diamino-2,6-dideoxy-alpha-D-glucopyranosyl)oxy]-2-hydroxy-3-(beta-D-xylofuranosyloxy)cyclohexyl]-2-hydroxybutanamide
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Systematic names
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Formula
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C21 H41 N5 O12
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Formal charge
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0
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Molecular weight
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555.577 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C(NC3C(O)C(OC1OC(C(O)C1O)CO)C(OC2OC(CN)C(O)C(O)C2N)C(N)C3)C(O)CCN |
SMILES
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CACTVS |
3.341 |
NCC[CH](O)C(=O)N[CH]1C[CH](N)[CH](O[CH]2O[CH](CN)[CH](O)[CH](O)[CH]2N)[CH](O[CH]3O[CH](CO)[CH](O)[CH]3O)[CH]1O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
C1C(C(C(C(C1NC(=O)C(CCN)O)O)OC2C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CN)O)O)N)N |
Canonical SMILES
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CACTVS |
3.341 |
NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)[C@H]1O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1NC(=O)[C@H](CCN)O)O)O[C@H]2[C@@H]([C@H]([C@H](O2)CO)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CN)O)O)N)N |
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IUPAC InChI | InChI=1S/C21H41N5O12/c22-2-1-8(28)19(34)26-7-3-6(24)17(37-20-11(25)15(32)13(30)9(4-23)35-20)18(12(7)29)38-21-16(33)14(31)10(5-27)36-21/h6-18,20-21,27-33H,1-5,22-25H2,(H,26,34)/t6-,7+,8-,9+,10+,11+,12-,13+,14-,15+,16+,17+,18+,20+,21-/m0/s1 |
IUPAC InChI key | XEQLFNPSYWZPOW-SVRMBHBBSA-N |
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wwPDB Information |
Atom count
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79 (38 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2009-05-10
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Last modified at
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2021-03-01
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Status
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Released
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Obsoleted
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Not Assigned
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