Chemical Components in the PDB

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TU7 : Summary

Code

TU7

One-letter code

X

Molecule name

(2,4-dichlorophenyl)[(2S)-2-phenylmorpholin-4-yl]methanone

Systematic names

ProgramVersionName
ACDLabs 12.01 (2,4-dichlorophenyl)[(2S)-2-phenylmorpholin-4-yl]methanone
OpenEye OEToolkits 2.0.7 (2,4-dichlorophenyl)-[(2~{S})-2-phenylmorpholin-4-yl]methanone

Formula

C17 H15 Cl2 N O2

Formal charge

0

Molecular weight

336.213 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(c1ccc(cc1Cl)Cl)(N3CC(c2ccccc2)OCC3)=O
SMILES CACTVS 3.385 Clc1ccc(c(Cl)c1)C(=O)N2CCO[CH](C2)c3ccccc3
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)C2CN(CCO2)C(=O)c3ccc(cc3Cl)Cl
Canonical SMILES CACTVS 3.385 Clc1ccc(c(Cl)c1)C(=O)N2CCO[C@H](C2)c3ccccc3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)[C@H]2CN(CCO2)C(=O)c3ccc(cc3Cl)Cl

IUPAC InChI

InChI=1S/C17H15Cl2NO2/c18-13-6-7-14(15(19)10-13)17(21)20-8-9-22-16(11-20)12-4-2-1-3-5-12/h1-7,10,16H,8-9,11H2/t16-/m1/s1

IUPAC InChI key

GMCUGOLAHOHCSS-MRXNPFEDSA-N
TU7

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

2020-03-31

Last modified at

2020-07-31

Status

Released

Obsoleted

Not Assigned