Chemical Components in the PDB

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IYH : Summary

Code

IYH

One-letter code

X

Molecule name

6-cyclopropyl-3-[(pyrimidin-5-yl)amino]pyrazine-2-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 6-cyclopropyl-3-[(pyrimidin-5-yl)amino]pyrazine-2-carboxylic acid
OpenEye OEToolkits 2.0.7 6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxylic acid

Formula

C12 H11 N5 O2

Formal charge

0

Molecular weight

257.248 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c1nc(cnc1Nc1cncnc1)C1CC1
SMILES CACTVS 3.385 OC(=O)c1nc(cnc1Nc2cncnc2)C3CC3
SMILES OpenEye OEToolkits 2.0.7 c1c(cncn1)Nc2c(nc(cn2)C3CC3)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)c1nc(cnc1Nc2cncnc2)C3CC3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1c(cncn1)Nc2c(nc(cn2)C3CC3)C(=O)O

IUPAC InChI

InChI=1S/C12H11N5O2/c18-12(19)10-11(16-8-3-13-6-14-4-8)15-5-9(17-10)7-1-2-7/h3-7H,1-2H2,(H,15,16)(H,18,19)

IUPAC InChI key

XPMIAHQITIWANE-UHFFFAOYSA-N
IYH

wwPDB Information

Atom count

30 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-02-01

Last modified at

2022-10-07

Status

Released

Obsoleted

Not Assigned