Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

9PQ : Summary

Code

9PQ

One-letter code

X

Molecule name

4-[2-(hydroxymethyl)naphthalen-1-yl]-N-[2-(morpholin-4-yl)ethyl]benzamide

Systematic names

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

Formula

C24 H26 N2 O3

Formal charge

0

Molecular weight

390.475 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NCCN1CCOCC1)c4ccc(c3c2ccccc2ccc3CO)cc4
SMILES CACTVS 3.370 OCc1ccc2ccccc2c1c3ccc(cc3)C(=O)NCCN4CCOCC4
SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)ccc(c2c3ccc(cc3)C(=O)NCCN4CCOCC4)CO
Canonical SMILES CACTVS 3.370 OCc1ccc2ccccc2c1c3ccc(cc3)C(=O)NCCN4CCOCC4
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)ccc(c2c3ccc(cc3)C(=O)NCCN4CCOCC4)CO

IUPAC InChI

InChI=1S/C24H26N2O3/c27-17-21-10-5-18-3-1-2-4-22(18)23(21)19-6-8-20(9-7-19)24(28)25-11-12-26-13-15-29-16-14-26/h1-10,27H,11-17H2,(H,25,28)

IUPAC InChI key

QFHPEAOPPKNNMS-UHFFFAOYSA-N
9PQ

wwPDB Information

Atom count

55 (29 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

2012-09-28

Status

Released

Obsoleted

Not Assigned