Chemical Components in the PDB

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3QW : Summary

Code

3QW

One-letter code

X

Molecule name

N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-1-(propan-2-yl)-2-(1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-1-(propan-2-yl)-2-(1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine
OpenEye OEToolkits 1.7.6 N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-1-propan-2-yl-2-(1H-pyrazol-4-yl)pyrrolo[3,2-c]pyridin-6-amine

Formula

C23 H28 N8 O

Formal charge

0

Molecular weight

432.521 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O(C)C5CCN(c1nccc(n1)Nc4ncc3c(n(c(c2cnnc2)c3)C(C)C)c4)CC5
SMILES CACTVS 3.385 COC1CCN(CC1)c2nccc(Nc3cc4n(C(C)C)c(cc4cn3)c5c[nH]nc5)n2
SMILES OpenEye OEToolkits 1.7.6 CC(C)n1c2cc(ncc2cc1c3c[nH]nc3)Nc4ccnc(n4)N5CCC(CC5)OC
Canonical SMILES CACTVS 3.385 COC1CCN(CC1)c2nccc(Nc3cc4n(C(C)C)c(cc4cn3)c5c[nH]nc5)n2
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)n1c2cc(ncc2cc1c3c[nH]nc3)Nc4ccnc(n4)N5CCC(CC5)OC

IUPAC InChI

InChI=1S/C23H28N8O/c1-15(2)31-19(17-13-26-27-14-17)10-16-12-25-22(11-20(16)31)28-21-4-7-24-23(29-21)30-8-5-18(32-3)6-9-30/h4,7,10-15,18H,5-6,8-9H2,1-3H3,(H,26,27)(H,24,25,28,29)

IUPAC InChI key

GZCREURYZWXRHS-UHFFFAOYSA-N
3QW

wwPDB Information

Atom count

60 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-10-09

Last modified at

2014-11-21

Status

Released

Obsoleted

Not Assigned