Chemical Components in the PDB

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OEO : Summary

Code

OEO

One-letter code

X

Molecule name

N-[4-(dimethylamino)phenyl]-2-(isoquinolin-4-yl)-N-[(thiophen-3-yl)methyl]acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[4-(dimethylamino)phenyl]-2-(isoquinolin-4-yl)-N-[(thiophen-3-yl)methyl]acetamide
OpenEye OEToolkits 2.0.7 ~{N}-[4-(dimethylamino)phenyl]-2-isoquinolin-4-yl-~{N}-(thiophen-3-ylmethyl)ethanamide

Formula

C24 H23 N3 O S

Formal charge

0

Molecular weight

401.524 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Cc1cncc2ccccc21)N(Cc1ccsc1)c1ccc(cc1)N(C)C
SMILES CACTVS 3.385 CN(C)c1ccc(cc1)N(Cc2cscc2)C(=O)Cc3cncc4ccccc34
SMILES OpenEye OEToolkits 2.0.7 CN(C)c1ccc(cc1)N(Cc2ccsc2)C(=O)Cc3cncc4c3cccc4
Canonical SMILES CACTVS 3.385 CN(C)c1ccc(cc1)N(Cc2cscc2)C(=O)Cc3cncc4ccccc34
Canonical SMILES OpenEye OEToolkits 2.0.7 CN(C)c1ccc(cc1)N(Cc2ccsc2)C(=O)Cc3cncc4c3cccc4

IUPAC InChI

InChI=1S/C24H23N3OS/c1-26(2)21-7-9-22(10-8-21)27(16-18-11-12-29-17-18)24(28)13-20-15-25-14-19-5-3-4-6-23(19)20/h3-12,14-15,17H,13,16H2,1-2H3

IUPAC InChI key

NWMNITATBGAXEW-UHFFFAOYSA-N
OEO

wwPDB Information

Atom count

52 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-08-17

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned