Chemical Components in the PDB

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VGB : Summary

Code

VGB

One-letter code

X

Molecule name

(5R,6R,7R,8S)-6,7-dihydroxy-5-(hydroxymethyl)-2-(2-phenylethyl)-8-(propanoylamino)-5,6,7,8-tetrahydro-1H-imidazo[1,2-a]pyridin-4-ium

Systematic names

ProgramVersionName
ACDLabs 10.04 (5R,6R,7R,8S)-6,7-dihydroxy-5-(hydroxymethyl)-2-(2-phenylethyl)-8-(propanoylamino)-5,6,7,8-tetrahydro-1H-imidazo[1,2-a]pyridin-4-ium
OpenEye OEToolkits 1.5.0 N-[(5R,6R,7R,8S)-6,7-dihydroxy-5-(hydroxymethyl)-2-phenethyl-5,6,7,8-tetrahydro-1H-imidazo[1,2-a]pyridin-4-ium-8-yl]propanamide

Formula

C19 H26 N3 O4

Formal charge

1

Molecular weight

360.427 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NC3c1[n+](cc(n1)CCc2ccccc2)C(C(O)C3O)CO)CC
SMILES CACTVS 3.341 CCC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)[n+]2cc(CCc3ccccc3)[nH]c12
SMILES OpenEye OEToolkits 1.5.0 CCC(=O)NC1c2[nH]c(c[n+]2C(C(C1O)O)CO)CCc3ccccc3
Canonical SMILES CACTVS 3.341 CCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)[n+]2cc(CCc3ccccc3)[nH]c12
Canonical SMILES OpenEye OEToolkits 1.5.0 CCC(=O)N[C@H]1c2[nH]c(c[n+]2[C@@H]([C@H]([C@@H]1O)O)CO)CCc3ccccc3

IUPAC InChI

InChI=1S/C19H25N3O4/c1-2-15(24)21-16-18(26)17(25)14(11-23)22-10-13(20-19(16)22)9-8-12-6-4-3-5-7-12/h3-7,10,14,16-18,23,25-26H,2,8-9,11H2,1H3,(H,21,24)/p+1/t14-,16-,17-,18-/m1/s1

IUPAC InChI key

QLPMCDAONBPCJU-VDHUWJSZSA-O
VGB

wwPDB Information

Atom count

52 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-02-23

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned