Chemical Components in the PDB

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QID : Summary

Code

QID

One-letter code

X

Molecule name

3-hydroxy-6-(phenylsulfonyl)quinazoline-2,4(1H,3H)-dione

Systematic names

ProgramVersionName
ACDLabs 12.01 3-hydroxy-6-(phenylsulfonyl)quinazoline-2,4(1H,3H)-dione
OpenEye OEToolkits 1.7.0 3-hydroxy-6-(phenylsulfonyl)-1H-quinazoline-2,4-dione

Formula

C14 H10 N2 O5 S

Formal charge

0

Molecular weight

318.305 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(c2ccc1c(C(=O)N(O)C(=O)N1)c2)c3ccccc3
SMILES CACTVS 3.370 ON1C(=O)Nc2ccc(cc2C1=O)[S](=O)(=O)c3ccccc3
SMILES OpenEye OEToolkits 1.7.0 c1ccc(cc1)S(=O)(=O)c2ccc3c(c2)C(=O)N(C(=O)N3)O
Canonical SMILES CACTVS 3.370 ON1C(=O)Nc2ccc(cc2C1=O)[S](=O)(=O)c3ccccc3
Canonical SMILES OpenEye OEToolkits 1.7.0 c1ccc(cc1)S(=O)(=O)c2ccc3c(c2)C(=O)N(C(=O)N3)O

IUPAC InChI

InChI=1S/C14H10N2O5S/c17-13-11-8-10(6-7-12(11)15-14(18)16(13)19)22(20,21)9-4-2-1-3-5-9/h1-8,19H,(H,15,18)

IUPAC InChI key

OWPKYKLZQGFBAE-UHFFFAOYSA-N
QID

wwPDB Information

Atom count

32 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-02-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned