Chemical Components in the PDB

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F38 : Summary

Code

F38

One-letter code

X

Molecule name

[4-(4-oxo-3,4-dihydroquinazolin-2- yl)phenyl]methanesulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 1-[4-(4-oxo-3,4-dihydroquinazolin-2-yl)phenyl]methanesulfonamide
OpenEye OEToolkits 1.9.2 [4-(4-oxidanylidene-3H-quinazolin-2-yl)phenyl]methanesulfonamide

Formula

C15 H13 N3 O3 S

Formal charge

0

Molecular weight

315.347 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(N)Cc3ccc(C2=Nc1c(cccc1)C(=O)N2)cc3
SMILES CACTVS 3.385 N[S](=O)(=O)Cc1ccc(cc1)C2=Nc3ccccc3C(=O)N2
SMILES OpenEye OEToolkits 1.9.2 c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)CS(=O)(=O)N
Canonical SMILES CACTVS 3.385 N[S](=O)(=O)Cc1ccc(cc1)C2=Nc3ccccc3C(=O)N2
Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)CS(=O)(=O)N

IUPAC InChI

InChI=1S/C15H13N3O3S/c16-22(20,21)9-10-5-7-11(8-6-10)14-17-13-4-2-1-3-12(13)15(19)18-14/h1-8H,9H2,(H2,16,20,21)(H,17,18,19)

IUPAC InChI key

BSTJFPSLLBHMAU-UHFFFAOYSA-N
F38

wwPDB Information

Atom count

35 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-06-24

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned