Chemical Components in the PDB

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NBV : Summary

Code

NBV

One-letter code

X

Molecule name

(2R,3R,4R,5S)-1-BUTYL-2-(HYDROXYMETHYL)PIPERIDINE-3,4,5-TRIOL

Systematic names

ProgramVersionName
ACDLabs 10.04 (2R,3R,4R,5S)-1-butyl-2-(hydroxymethyl)piperidine-3,4,5-triol
OpenEye OEToolkits 1.5.0 (1R,2R,3R,4R,5S)-1-butyl-2-(hydroxymethyl)piperidine-3,4,5-triol

Formula

C10 H21 N O4

Formal charge

0

Molecular weight

219.278 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 OCC1N(CCCC)CC(O)C(O)C1O
SMILES CACTVS 3.341 CCCCN1C[CH](O)[CH](O)[CH](O)[CH]1CO
SMILES OpenEye OEToolkits 1.5.0 CCCCN1CC(C(C(C1CO)O)O)O
Canonical SMILES CACTVS 3.341 CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCC[N@@]1C[C@@H]([C@H]([C@@H]([C@H]1CO)O)O)O

IUPAC InChI

InChI=1S/C10H21NO4/c1-2-3-4-11-5-8(13)10(15)9(14)7(11)6-12/h7-10,12-15H,2-6H2,1H3/t7-,8+,9-,10-/m1/s1

IUPAC InChI key

UQRORFVVSGFNRO-UTINFBMNSA-N
NBV

wwPDB Information

Atom count

36 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-06-18

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned