Chemical Components in the PDB

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TOW : Summary

Code

TOW

One-letter code

X

Molecule name

7-chloranyl-4-(dimethylamino)-1-(2-hydroxyethyl)quinazolin-2-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 7-chloranyl-4-(dimethylamino)-1-(2-hydroxyethyl)quinazolin-2-one

Formula

C12 H14 Cl N3 O2

Formal charge

0

Molecular weight

267.711 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN(C)C1=NC(=O)N(CCO)c2cc(Cl)ccc12
SMILES OpenEye OEToolkits 2.0.7 CN(C)C1=NC(=O)N(c2c1ccc(c2)Cl)CCO
Canonical SMILES CACTVS 3.385 CN(C)C1=NC(=O)N(CCO)c2cc(Cl)ccc12
Canonical SMILES OpenEye OEToolkits 2.0.7 CN(C)C1=NC(=O)N(c2c1ccc(c2)Cl)CCO

IUPAC InChI

InChI=1S/C12H14ClN3O2/c1-15(2)11-9-4-3-8(13)7-10(9)16(5-6-17)12(18)14-11/h3-4,7,17H,5-6H2,1-2H3

IUPAC InChI key

FJRUQGUWEHZXSI-UHFFFAOYSA-N
TOW

wwPDB Information

Atom count

32 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-01-12

Last modified at

2021-04-16

Status

Released

Obsoleted

Not Assigned