Chemical Components in the PDB

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5QW : Summary

Code

5QW

One-letter code

X

Molecule name

~{N}-[(2~{S})-2-morpholin-4-ylpropyl]-4-oxidanylidene-3,5-dihydro-2~{H}-1,5-benzothiazepine-7-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.4 ~{N}-[(2~{S})-2-morpholin-4-ylpropyl]-4-oxidanylidene-3,5-dihydro-2~{H}-1,5-benzothiazepine-7-carboxamide

Formula

C17 H23 N3 O3 S

Formal charge

0

Molecular weight

349.448 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH](CNC(=O)c1ccc2SCCC(=O)Nc2c1)N3CCOCC3
SMILES OpenEye OEToolkits 2.0.4 CC(CNC(=O)c1ccc2c(c1)NC(=O)CCS2)N3CCOCC3
Canonical SMILES CACTVS 3.385 C[C@@H](CNC(=O)c1ccc2SCCC(=O)Nc2c1)N3CCOCC3
Canonical SMILES OpenEye OEToolkits 2.0.4 C[C@@H](CNC(=O)c1ccc2c(c1)NC(=O)CCS2)N3CCOCC3

IUPAC InChI

InChI=1S/C17H23N3O3S/c1-12(20-5-7-23-8-6-20)11-18-17(22)13-2-3-15-14(10-13)19-16(21)4-9-24-15/h2-3,10,12H,4-9,11H2,1H3,(H,18,22)(H,19,21)/t12-/m0/s1

IUPAC InChI key

MNYMDWGPOVDYSU-LBPRGKRZSA-N
5QW

wwPDB Information

Atom count

47 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-11-11

Last modified at

2016-11-18

Status

Released

Obsoleted

Not Assigned