Chemical Components in the PDB

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32W : Summary

Code

32W

One-letter code

X

Molecule name

N-(2-methoxyethyl)-4-[(6-pyridin-4-ylquinazolin-2-yl)amino]benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(2-methoxyethyl)-4-{[6-(pyridin-4-yl)quinazolin-2-yl]amino}benzamide
OpenEye OEToolkits 1.9.2 N-(2-methoxyethyl)-4-[(6-pyridin-4-ylquinazolin-2-yl)amino]benzamide

Formula

C23 H21 N5 O2

Formal charge

0

Molecular weight

399.445 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NCCOC)c1ccc(cc1)Nc4nc2c(cc(cc2)c3ccncc3)cn4
SMILES CACTVS 3.385 COCCNC(=O)c1ccc(Nc2ncc3cc(ccc3n2)c4ccncc4)cc1
SMILES OpenEye OEToolkits 1.9.2 COCCNC(=O)c1ccc(cc1)Nc2ncc3cc(ccc3n2)c4ccncc4
Canonical SMILES CACTVS 3.385 COCCNC(=O)c1ccc(Nc2ncc3cc(ccc3n2)c4ccncc4)cc1
Canonical SMILES OpenEye OEToolkits 1.9.2 COCCNC(=O)c1ccc(cc1)Nc2ncc3cc(ccc3n2)c4ccncc4

IUPAC InChI

InChI=1S/C23H21N5O2/c1-30-13-12-25-22(29)17-2-5-20(6-3-17)27-23-26-15-19-14-18(4-7-21(19)28-23)16-8-10-24-11-9-16/h2-11,14-15H,12-13H2,1H3,(H,25,29)(H,26,27,28)

IUPAC InChI key

NXVFABZXYFFUBF-UHFFFAOYSA-N
32W

wwPDB Information

Atom count

51 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-09-19

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned