Chemical Components in the PDB

pdbe.org/chem
spacer

GIR : Summary

Code

GIR

One-letter code

X

Molecule name

GIRODAZOLE

Systematic names

ProgramVersionName
ACDLabs 10.04 (1S,2S)-3-amino-1-(2-amino-1H-imidazol-5-yl)-2-chloropropan-1-ol
OpenEye OEToolkits 1.5.0 (1S,2S)-3-amino-1-(2-amino-3H-imidazol-4-yl)-2-chloro-propan-1-ol

Formula

C6 H11 Cl N4 O

Formal charge

0

Molecular weight

190.631 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 ClC(C(O)c1cnc(N)n1)CN
SMILES CACTVS 3.341 NC[CH](Cl)[CH](O)c1[nH]c(N)nc1
SMILES OpenEye OEToolkits 1.5.0 c1c([nH]c(n1)N)C(C(CN)Cl)O
Canonical SMILES CACTVS 3.341 NC[C@H](Cl)[C@@H](O)c1[nH]c(N)nc1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1c([nH]c(n1)N)[C@@H]([C@H](CN)Cl)O

IUPAC InChI

InChI=1S/C6H11ClN4O/c7-3(1-8)5(12)4-2-10-6(9)11-4/h2-3,5,12H,1,8H2,(H3,9,10,11)/t3-,5+/m0/s1

IUPAC InChI key

YILCGOCHVFQMTC-WVZVXSGGSA-N
GIR

wwPDB Information

Atom count

23 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAD

Is modified

No

Standard parent

Not Assigned

Defined at

2007-03-01

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned