Chemical Components in the PDB

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20A : Summary

Code

20A

One-letter code

X

Molecule name

1-ethyl-N-(phenylmethyl)-4-(tetrahydro-2H-pyran-4-ylamino)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide

Synonyms

N-benzyl-1-ethyl-4-(tetrahydro-2H-pyran-4-ylamino)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide

Systematic names

ProgramVersionName
ACDLabs 10.04 N-benzyl-1-ethyl-4-(tetrahydro-2H-pyran-4-ylamino)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
OpenEye OEToolkits 1.5.0 1-ethyl-4-(oxan-4-ylamino)-N-(phenylmethyl)pyrazolo[4,5-e]pyridine-5-carboxamide

Formula

C21 H25 N5 O2

Formal charge

0

Molecular weight

379.456 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NCc1ccccc1)c2c(c3c(nc2)n(nc3)CC)NC4CCOCC4
SMILES CACTVS 3.341 CCn1ncc2c(NC3CCOCC3)c(cnc12)C(=O)NCc4ccccc4
SMILES OpenEye OEToolkits 1.5.0 CCn1c2c(cn1)c(c(cn2)C(=O)NCc3ccccc3)NC4CCOCC4
Canonical SMILES CACTVS 3.341 CCn1ncc2c(NC3CCOCC3)c(cnc12)C(=O)NCc4ccccc4
Canonical SMILES OpenEye OEToolkits 1.5.0 CCn1c2c(cn1)c(c(cn2)C(=O)NCc3ccccc3)NC4CCOCC4

IUPAC InChI

InChI=1S/C21H25N5O2/c1-2-26-20-17(14-24-26)19(25-16-8-10-28-11-9-16)18(13-22-20)21(27)23-12-15-6-4-3-5-7-15/h3-7,13-14,16H,2,8-12H2,1H3,(H,22,25)(H,23,27)

IUPAC InChI key

QZGJNFBMYYEFGM-UHFFFAOYSA-N
20A

wwPDB Information

Atom count

53 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-05-17

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned