Chemical Components in the PDB

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1K0 : Summary

Code

1K0

One-letter code

X

Molecule name

2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5,7-dimethoxyquinazolin-4(3H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5,7-dimethoxyquinazolin-4(3H)-one
OpenEye OEToolkits 1.7.6 2-[4-(2-hydroxyethyloxy)-3,5-dimethyl-phenyl]-5,7-dimethoxy-3H-quinazolin-4-one

Formula

C20 H22 N2 O5

Formal charge

0

Molecular weight

370.399 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2c3c(N=C(c1cc(c(OCCO)c(c1)C)C)N2)cc(OC)cc3OC
SMILES CACTVS 3.370 COc1cc(OC)c2C(=O)NC(=Nc2c1)c3cc(C)c(OCCO)c(C)c3
SMILES OpenEye OEToolkits 1.7.6 Cc1cc(cc(c1OCCO)C)C2=Nc3cc(cc(c3C(=O)N2)OC)OC
Canonical SMILES CACTVS 3.370 COc1cc(OC)c2C(=O)NC(=Nc2c1)c3cc(C)c(OCCO)c(C)c3
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1cc(cc(c1OCCO)C)C2=Nc3cc(cc(c3C(=O)N2)OC)OC

IUPAC InChI

InChI=1S/C20H22N2O5/c1-11-7-13(8-12(2)18(11)27-6-5-23)19-21-15-9-14(25-3)10-16(26-4)17(15)20(24)22-19/h7-10,23H,5-6H2,1-4H3,(H,21,22,24)

IUPAC InChI key

NETXMUIMUZJUTB-UHFFFAOYSA-N
1K0

wwPDB Information

Atom count

49 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-02-25

Last modified at

2013-11-22

Status

Released

Obsoleted

Not Assigned