Chemical Components in the PDB

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GDV : Summary

Code

GDV

One-letter code

X

Molecule name

(5R,6R,7R,8S)-8-(ACETYLAMINO)-6,7-DIHYDROXY-5-(HYDROXYMETHYL)-N-PHENYL-1,5,6,7,8,8A-HEXAHYDROIMIDAZO[1,2-A]PYRIDINE-2-CARBOXAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 (5R,6R,7R,8S)-8-(acetylamino)-6,7-dihydroxy-5-(hydroxymethyl)-2-(phenylcarbamoyl)-5,6,7,8-tetrahydro-1H-imidazo[1,2-a]pyridin-4-ium
OpenEye OEToolkits 1.5.0 (5R,6R,7R,8S)-8-acetamido-6,7-dihydroxy-5-(hydroxymethyl)-N-phenyl-5,6,7,8-tetrahydro-1H-imidazo[1,2-a]pyridin-4-ium-2-carboxamide

Formula

C17 H21 N4 O5

Formal charge

1

Molecular weight

361.372 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(c1c[n+]2c(n1)C(NC(=O)C)C(O)C(O)C2CO)Nc3ccccc3
SMILES CACTVS 3.341 CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)[n+]2cc([nH]c12)C(=O)Nc3ccccc3
SMILES OpenEye OEToolkits 1.5.0 CC(=O)NC1c2[nH]c(c[n+]2C(C(C1O)O)CO)C(=O)Nc3ccccc3
Canonical SMILES CACTVS 3.341 CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)[n+]2cc([nH]c12)C(=O)Nc3ccccc3
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(=O)N[C@H]1c2[nH]c(c[n+]2[C@@H]([C@H]([C@@H]1O)O)CO)C(=O)Nc3ccccc3

IUPAC InChI

InChI=1S/C17H20N4O5/c1-9(23)18-13-15(25)14(24)12(8-22)21-7-11(20-16(13)21)17(26)19-10-5-3-2-4-6-10/h2-7,12-15,22,24-25H,8H2,1H3,(H2,18,19,23,26)/p+1/t12-,13-,14-,15-/m1/s1

IUPAC InChI key

WWSQBPPKQTUEDT-KBUPBQIOSA-O
GDV

wwPDB Information

Atom count

47 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-10-19

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned