Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

Explore the latest updates on our new PDBe-KB ligand pages, now with PDBeChem functionality and many more features.

9XC : Summary

Code

9XC

One-letter code

X

Molecule name

3,5-bis(azanyl)-N-carbamimidoyl-6-(2,4-dimethoxypyrimidin-5-yl)pyrazine-2-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 3,5-bis(azanyl)-~{N}-carbamimidoyl-6-(2,4-dimethoxypyrimidin-5-yl)pyrazine-2-carboxamide

Formula

C12 H15 N9 O3

Formal charge

0

Molecular weight

333.306 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ncc(c(OC)n1)c2nc(c(N)nc2N)C(=O)NC(N)=N
SMILES OpenEye OEToolkits 2.0.6 COc1c(cnc(n1)OC)c2c(nc(c(n2)C(=O)NC(=N)N)N)N
Canonical SMILES CACTVS 3.385 COc1ncc(c(OC)n1)c2nc(c(N)nc2N)C(=O)NC(N)=N
Canonical SMILES OpenEye OEToolkits 2.0.6 [H]/N=C(/N)\NC(=O)c1c(nc(c(n1)c2cnc(nc2OC)OC)N)N

IUPAC InChI

InChI=1S/C12H15N9O3/c1-23-10-4(3-17-12(21-10)24-2)5-7(13)19-8(14)6(18-5)9(22)20-11(15)16/h3H,1-2H3,(H4,13,14,19)(H4,15,16,20,22)

IUPAC InChI key

CDFUEJXDMOJTBY-UHFFFAOYSA-N
9XC

wwPDB Information

Atom count

39 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-08-22

Last modified at

2019-09-13

Status

Released

Obsoleted

Not Assigned