Chemical Components in the PDB

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F37 : Summary

Code

F37

One-letter code

X

Molecule name

(5S)-5-methyl-5-[4-(4-oxidanylidene-3H-quinazolin-2-yl)phenyl]imidazolidine-2,4-dione

Systematic names

ProgramVersionName
ACDLabs 12.01 (5S)-5-methyl-5-[4-(4-oxo-3,4-dihydroquinazolin-2-yl)phenyl]imidazolidine-2,4-dione
OpenEye OEToolkits 1.9.2 (5S)-5-methyl-5-[4-(4-oxidanylidene-3H-quinazolin-2-yl)phenyl]imidazolidine-2,4-dione

Formula

C18 H14 N4 O3

Formal charge

0

Molecular weight

334.329 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1c4ccccc4N=C(N1)c2ccc(cc2)C3(C(=O)NC(=O)N3)C
SMILES CACTVS 3.385 C[C]1(NC(=O)NC1=O)c2ccc(cc2)C3=Nc4ccccc4C(=O)N3
SMILES OpenEye OEToolkits 1.9.2 CC1(C(=O)NC(=O)N1)c2ccc(cc2)C3=Nc4ccccc4C(=O)N3
Canonical SMILES CACTVS 3.385 C[C@]1(NC(=O)NC1=O)c2ccc(cc2)C3=Nc4ccccc4C(=O)N3
Canonical SMILES OpenEye OEToolkits 1.9.2 C[C@@]1(C(=O)NC(=O)N1)c2ccc(cc2)C3=Nc4ccccc4C(=O)N3

IUPAC InChI

InChI=1S/C18H14N4O3/c1-18(16(24)21-17(25)22-18)11-8-6-10(7-9-11)14-19-13-5-3-2-4-12(13)15(23)20-14/h2-9H,1H3,(H,19,20,23)(H2,21,22,24,25)/t18-/m0/s1

IUPAC InChI key

SBPOIJPCJCMVPV-SFHVURJKSA-N
F37

wwPDB Information

Atom count

39 (25 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