Chemical Components in the PDB

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HKU : Summary

Code

HKU

One-letter code

X

Molecule name

1-propan-2-ylimidazole-2-carboxylic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 1-propan-2-ylimidazole-2-carboxylic acid

Formula

C7 H10 N2 O2

Formal charge

0

Molecular weight

154.166 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)n1ccnc1C(O)=O
SMILES OpenEye OEToolkits 2.0.7 CC(C)n1ccnc1C(=O)O
Canonical SMILES CACTVS 3.385 CC(C)n1ccnc1C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)n1ccnc1C(=O)O

IUPAC InChI

InChI=1S/C7H10N2O2/c1-5(2)9-4-3-8-6(9)7(10)11/h3-5H,1-2H3,(H,10,11)

IUPAC InChI key

RZFBZKBGPJXOTM-UHFFFAOYSA-N
HKU

wwPDB Information

Atom count

21 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-01-19

Last modified at

2022-01-14

Status

Released

Obsoleted

Not Assigned