Chemical Components in the PDB

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QYD : Summary

Code

QYD

One-letter code

X

Molecule name

N-(4-NITROPHENYL)-2-PHENYL-THIOMORPHOLINE-4-CARBOXAMIDE

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 (2S)-N-(4-nitrophenyl)-2-phenyl-thiomorpholine-4-carboxamide

Formula

C17 H17 N3 O3 S

Formal charge

0

Molecular weight

343.4 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 [O-][N+](=O)c1ccc(NC(=O)N2CCS[CH](C2)c3ccccc3)cc1
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)C2CN(CCS2)C(=O)Nc3ccc(cc3)[N+](=O)[O-]
Canonical SMILES CACTVS 3.385 [O-][N+](=O)c1ccc(NC(=O)N2CCS[C@H](C2)c3ccccc3)cc1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)[C@H]2CN(CCS2)C(=O)Nc3ccc(cc3)[N+](=O)[O-]

IUPAC InChI

InChI=1S/C17H17N3O3S/c21-17(18-14-6-8-15(9-7-14)20(22)23)19-10-11-24-16(12-19)13-4-2-1-3-5-13/h1-9,16H,10-12H2,(H,18,21)/t16-/m1/s1

IUPAC InChI key

PNYRURHCCDDZLP-MRXNPFEDSA-N
QYD

wwPDB Information

Atom count

41 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-03-08

Last modified at

2015-05-08

Status

Released

Obsoleted

Not Assigned