Chemical Components in the PDB

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7ZQ : Summary

Code

7ZQ

One-letter code

X

Molecule name

3-chloranyl-N-[2-oxidanylidene-2-[[(1S)-1-phenylethyl]amino]ethyl]benzamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 3-chloranyl-~{N}-[2-oxidanylidene-2-[[(1~{S})-1-phenylethyl]amino]ethyl]benzamide

Formula

C17 H17 Cl N2 O2

Formal charge

0

Molecular weight

316.782 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH](NC(=O)CNC(=O)c1cccc(Cl)c1)c2ccccc2
SMILES OpenEye OEToolkits 2.0.7 CC(c1ccccc1)NC(=O)CNC(=O)c2cccc(c2)Cl
Canonical SMILES CACTVS 3.385 C[C@H](NC(=O)CNC(=O)c1cccc(Cl)c1)c2ccccc2
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H](c1ccccc1)NC(=O)CNC(=O)c2cccc(c2)Cl

IUPAC InChI

InChI=1S/C17H17ClN2O2/c1-12(13-6-3-2-4-7-13)20-16(21)11-19-17(22)14-8-5-9-15(18)10-14/h2-10,12H,11H2,1H3,(H,19,22)(H,20,21)/t12-/m0/s1

IUPAC InChI key

MWDVCHRYCKXEBY-LBPRGKRZSA-N
7ZQ

wwPDB Information

Atom count

39 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-11-08

Last modified at

2021-12-24

Status

Released

Obsoleted

Not Assigned