Chemical Components in the PDB

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QAR : Summary

Code

QAR

One-letter code

X

Molecule name

1-(4-amino-6-methyl-1,3,5-triazin-2-yl)-N-(1H-pyrazol-3-yl)-1H-benzimidazol-2-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 1-(4-amino-6-methyl-1,3,5-triazin-2-yl)-N-(1H-pyrazol-3-yl)-1H-benzimidazol-2-amine
OpenEye OEToolkits 1.7.0 1-(4-azanyl-6-methyl-1,3,5-triazin-2-yl)-N-(1H-pyrazol-3-yl)benzimidazol-2-amine

Formula

C14 H13 N9

Formal charge

0

Molecular weight

307.313 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1c(nc(nc1n2c4ccccc4nc2Nc3nncc3)N)C
SMILES CACTVS 3.370 Cc1nc(N)nc(n1)n2c(Nc3cc[nH]n3)nc4ccccc24
SMILES OpenEye OEToolkits 1.7.0 Cc1nc(nc(n1)n2c3ccccc3nc2Nc4cc[nH]n4)N
Canonical SMILES CACTVS 3.370 Cc1nc(N)nc(n1)n2c(Nc3cc[nH]n3)nc4ccccc24
Canonical SMILES OpenEye OEToolkits 1.7.0 Cc1nc(nc(n1)n2c3ccccc3nc2Nc4cc[nH]n4)N

IUPAC InChI

InChI=1S/C14H13N9/c1-8-17-12(15)21-13(18-8)23-10-5-3-2-4-9(10)19-14(23)20-11-6-7-16-22-11/h2-7H,1H3,(H2,15,17,18,21)(H2,16,19,20,22)

IUPAC InChI key

DMMFPXAFVNDPCA-UHFFFAOYSA-N
QAR

wwPDB Information

Atom count

36 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-01-13

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned