Chemical Components in the PDB

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B31 : Summary

Code

B31

One-letter code

X

Molecule name

(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

Synonyms

Butirosin A

Systematic names

ProgramVersionName
ACDLabs 10.04 (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
OpenEye OEToolkits 1.5.0 (2S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxy-oxan-2-yl]oxy-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxy-cyclohexyl]-2-hydroxy-butanamide

Formula

C21 H41 N5 O12

Formal charge

0

Molecular weight

555.577 Da

SMILES

TypeProgramVersionDescriptor
SMILES 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 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 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 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 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

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
B31

wwPDB Information

Atom count

79 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-05-10

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned