Chemical Components in the PDB

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CWP : Summary

Code

CWP

One-letter code

X

Molecule name

N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-5-methyl-3H-imidazo[4,5-b]pyridin-2-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-5-methyl-3H-imidazo[4,5-b]pyridin-2-amine
OpenEye OEToolkits 2.0.6 ~{N}-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methyl-3~{H}-imidazo[4,5-b]pyridin-2-amine

Formula

C13 H16 N6

Formal charge

0

Molecular weight

256.306 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(nc2c(n1)ccc(C)n2)NCc3cc(C)nn3C
SMILES CACTVS 3.385 Cn1nc(C)cc1CNc2[nH]c3nc(C)ccc3n2
SMILES OpenEye OEToolkits 2.0.6 Cc1ccc2c(n1)[nH]c(n2)NCc3cc(nn3C)C
Canonical SMILES CACTVS 3.385 Cn1nc(C)cc1CNc2[nH]c3nc(C)ccc3n2
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1ccc2c(n1)[nH]c(n2)NCc3cc(nn3C)C

IUPAC InChI

InChI=1S/C13H16N6/c1-8-4-5-11-12(15-8)17-13(16-11)14-7-10-6-9(2)18-19(10)3/h4-6H,7H2,1-3H3,(H2,14,15,16,17)

IUPAC InChI key

CZOWPFJOPIQOCT-UHFFFAOYSA-N
CWP

wwPDB Information

Atom count

35 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-10-05

Last modified at

2017-12-22

Status

Released

Obsoleted

Not Assigned