Chemical Components in the PDB

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0O5 : Summary

Code

0O5

One-letter code

X

Molecule name

4-(3-methylisoquinolin-1-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(3-methylisoquinolin-1-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide
OpenEye OEToolkits 1.7.6 4-(3-methylisoquinolin-1-yl)-N-(2-morpholin-4-ylethyl)benzamide

Formula

C23 H25 N3 O2

Formal charge

0

Molecular weight

375.464 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NCCN1CCOCC1)c4ccc(c3nc(cc2c3cccc2)C)cc4
SMILES CACTVS 3.370 Cc1cc2ccccc2c(n1)c3ccc(cc3)C(=O)NCCN4CCOCC4
SMILES OpenEye OEToolkits 1.7.6 Cc1cc2ccccc2c(n1)c3ccc(cc3)C(=O)NCCN4CCOCC4
Canonical SMILES CACTVS 3.370 Cc1cc2ccccc2c(n1)c3ccc(cc3)C(=O)NCCN4CCOCC4
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1cc2ccccc2c(n1)c3ccc(cc3)C(=O)NCCN4CCOCC4

IUPAC InChI

InChI=1S/C23H25N3O2/c1-17-16-20-4-2-3-5-21(20)22(25-17)18-6-8-19(9-7-18)23(27)24-10-11-26-12-14-28-15-13-26/h2-9,16H,10-15H2,1H3,(H,24,27)

IUPAC InChI key

TUUADNJAZQZKLA-UHFFFAOYSA-N
0O5

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

2012-03-29

Last modified at

2012-05-11

Status

Released

Obsoleted

Not Assigned