Chemical Components in the PDB

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5ME : Summary

Code

5ME

One-letter code

X

Molecule name

3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1R)-1-(pyridin-2-yl)ethyl]propanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1R)-1-(pyridin-2-yl)ethyl]propanamide
OpenEye OEToolkits 1.7.6 3-(4-oxidanylidene-3H-quinazolin-2-yl)-N-[(1R)-1-pyridin-2-ylethyl]propanamide

Formula

C18 H18 N4 O2

Formal charge

0

Molecular weight

322.361 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC(c1ncccc1)C)CCC3=Nc2c(cccc2)C(=O)N3
SMILES CACTVS 3.370 C[CH](NC(=O)CCC1=Nc2ccccc2C(=O)N1)c3ccccn3
SMILES OpenEye OEToolkits 1.7.6 CC(c1ccccn1)NC(=O)CCC2=Nc3ccccc3C(=O)N2
Canonical SMILES CACTVS 3.370 C[C@@H](NC(=O)CCC1=Nc2ccccc2C(=O)N1)c3ccccn3
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@H](c1ccccn1)NC(=O)CCC2=Nc3ccccc3C(=O)N2

IUPAC InChI

InChI=1S/C18H18N4O2/c1-12(14-7-4-5-11-19-14)20-17(23)10-9-16-21-15-8-3-2-6-13(15)18(24)22-16/h2-8,11-12H,9-10H2,1H3,(H,20,23)(H,21,22,24)/t12-/m1/s1

IUPAC InChI key

HWTVYWVFOWWESR-GFCCVEGCSA-N
5ME

wwPDB Information

Atom count

42 (24 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

2013-06-14

Status

Released

Obsoleted

Not Assigned