Chemical Components in the PDB

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971 : Summary

Code

971

One-letter code

X

Molecule name

1-methyl-4-{3-[6-(piperazin-1-yl)pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl}piperazin-2-one

Systematic names

ProgramVersionName
ACDLabs 12.01 1-methyl-4-{3-[6-(piperazin-1-yl)pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl}piperazin-2-one
OpenEye OEToolkits 2.0.6 1-methyl-4-[3-(6-piperazin-1-ylpyridin-2-yl)-1~{H}-pyrazolo[3,4-c]pyridin-5-yl]piperazin-2-one

Formula

C20 H24 N8 O

Formal charge

0

Molecular weight

392.458 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C5(CN(c1ncc2c(c1)c(nn2)c3cccc(n3)N4CCNCC4)CCN5C)=O
SMILES CACTVS 3.385 CN1CCN(CC1=O)c2cc3c([nH]nc3c4cccc(n4)N5CCNCC5)cn2
SMILES OpenEye OEToolkits 2.0.6 CN1CCN(CC1=O)c2cc3c(cn2)[nH]nc3c4cccc(n4)N5CCNCC5
Canonical SMILES CACTVS 3.385 CN1CCN(CC1=O)c2cc3c([nH]nc3c4cccc(n4)N5CCNCC5)cn2
Canonical SMILES OpenEye OEToolkits 2.0.6 CN1CCN(CC1=O)c2cc3c(cn2)[nH]nc3c4cccc(n4)N5CCNCC5

IUPAC InChI

InChI=1S/C20H24N8O/c1-26-9-10-28(13-19(26)29)18-11-14-16(12-22-18)24-25-20(14)15-3-2-4-17(23-15)27-7-5-21-6-8-27/h2-4,11-12,21H,5-10,13H2,1H3,(H,24,25)

IUPAC InChI key

WPAGZAPRFWIYJS-UHFFFAOYSA-N
971

wwPDB Information

Atom count

53 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-04-04

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned