Chemical Components in the PDB

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O4D : Summary

Code

O4D

One-letter code

X

Molecule name

2-[4,6-dimethyl-3-(1H-pyrrol-1-yl)-1H-pyrazolo[3,4-b]pyridin-1-yl]-N-[3-(morpholin-4-yl)propyl]acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-[4,6-dimethyl-3-(1H-pyrrol-1-yl)-1H-pyrazolo[3,4-b]pyridin-1-yl]-N-[3-(morpholin-4-yl)propyl]acetamide
OpenEye OEToolkits 2.0.7 2-(4,6-dimethyl-3-pyrrol-1-yl-pyrazolo[3,4-b]pyridin-1-yl)-~{N}-(3-morpholin-4-ylpropyl)ethanamide

Formula

C21 H28 N6 O2

Formal charge

0

Molecular weight

396.486 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2(c3c(n(CC(NCCCN1CCOCC1)=O)n2)nc(cc3C)C)n4cccc4
SMILES CACTVS 3.385 Cc1cc(C)c2c(n1)n(CC(=O)NCCCN3CCOCC3)nc2n4cccc4
SMILES OpenEye OEToolkits 2.0.7 Cc1cc(nc2c1c(nn2CC(=O)NCCCN3CCOCC3)n4cccc4)C
Canonical SMILES CACTVS 3.385 Cc1cc(C)c2c(n1)n(CC(=O)NCCCN3CCOCC3)nc2n4cccc4
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cc(nc2c1c(nn2CC(=O)NCCCN3CCOCC3)n4cccc4)C

IUPAC InChI

InChI=1S/C21H28N6O2/c1-16-14-17(2)23-20-19(16)21(26-8-3-4-9-26)24-27(20)15-18(28)22-6-5-7-25-10-12-29-13-11-25/h3-4,8-9,14H,5-7,10-13,15H2,1-2H3,(H,22,28)

IUPAC InChI key

AZMBNAXBTVHIKQ-UHFFFAOYSA-N
O4D

wwPDB Information

Atom count

57 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-06-07

Last modified at

2019-08-23

Status

Released

Obsoleted

Not Assigned