Chemical Components in the PDB

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1BW : Summary

Code

1BW

One-letter code

X

Molecule name

N-[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]butanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]butanamide
OpenEye OEToolkits 1.7.6 N-[(3S,4R,5R,6R)-6-(hydroxymethyl)-4,5-bis(oxidanyl)piperidin-3-yl]butanamide

Formula

C10 H20 N2 O4

Formal charge

0

Molecular weight

232.277 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC1C(O)C(O)C(NC1)CO)CCC
SMILES CACTVS 3.370 CCCC(=O)N[CH]1CN[CH](CO)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 1.7.6 CCCC(=O)NC1CNC(C(C1O)O)CO
Canonical SMILES CACTVS 3.370 CCCC(=O)N[C@H]1CN[C@H](CO)[C@@H](O)[C@@H]1O
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCC(=O)N[C@H]1CN[C@@H]([C@H]([C@@H]1O)O)CO

IUPAC InChI

InChI=1S/C10H20N2O4/c1-2-3-8(14)12-6-4-11-7(5-13)10(16)9(6)15/h6-7,9-11,13,15-16H,2-5H2,1H3,(H,12,14)/t6-,7+,9+,10+/m0/s1

IUPAC InChI key

VBNOVDONOYTBSV-MVHNUAHISA-N
1BW

wwPDB Information

Atom count

36 (16 without Hydrogen)

Polymer type

Saccharide

Type description

D-SACCHARIDE

Type code

ATOMS

Is modified

No

Standard parent

Not Assigned

Defined at

2012-11-29

Last modified at

2013-06-14

Status

Released

Obsoleted

Not Assigned