Chemical Components in the PDB

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13F : Summary

Code

13F

One-letter code

X

Molecule name

3-methyl-2-oxo-N-phenyl-1,2,3,4-tetrahydroquinazoline-6-sulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 3-methyl-2-oxo-N-phenyl-1,2,3,4-tetrahydroquinazoline-6-sulfonamide
OpenEye OEToolkits 1.7.6 3-methyl-2-oxidanylidene-N-phenyl-1,4-dihydroquinazoline-6-sulfonamide

Formula

C15 H15 N3 O3 S

Formal charge

0

Molecular weight

317.363 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(c1ccc2NC(=O)N(Cc2c1)C)Nc3ccccc3
SMILES CACTVS 3.370 CN1Cc2cc(ccc2NC1=O)[S](=O)(=O)Nc3ccccc3
SMILES OpenEye OEToolkits 1.7.6 CN1Cc2cc(ccc2NC1=O)S(=O)(=O)Nc3ccccc3
Canonical SMILES CACTVS 3.370 CN1Cc2cc(ccc2NC1=O)[S](=O)(=O)Nc3ccccc3
Canonical SMILES OpenEye OEToolkits 1.7.6 CN1Cc2cc(ccc2NC1=O)S(=O)(=O)Nc3ccccc3

IUPAC InChI

InChI=1S/C15H15N3O3S/c1-18-10-11-9-13(7-8-14(11)16-15(18)19)22(20,21)17-12-5-3-2-4-6-12/h2-9,17H,10H2,1H3,(H,16,19)

IUPAC InChI key

MUQCGKPYCUDNMX-UHFFFAOYSA-N
13F

wwPDB Information

Atom count

37 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-10-02

Last modified at

2012-10-26

Status

Released

Obsoleted

Not Assigned