Chemical Components in the PDB

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ZOT : Summary

Code

ZOT

One-letter code

X

Molecule name

2-(3-chloranylbenzo[b][1]benzothiepin-5-yl)oxy-N,N-dimethyl-ethanamine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 2-(3-chloranylbenzo[b][1]benzothiepin-5-yl)oxy-~{N},~{N}-dimethyl-ethanamine

Formula

C18 H18 Cl N O S

Formal charge

0

Molecular weight

331.86 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN(C)CCOC1=Cc2ccccc2Sc3ccc(Cl)cc13
SMILES OpenEye OEToolkits 2.0.6 CN(C)CCOC1=Cc2ccccc2Sc3c1cc(cc3)Cl
Canonical SMILES CACTVS 3.385 CN(C)CCOC1=Cc2ccccc2Sc3ccc(Cl)cc13
Canonical SMILES OpenEye OEToolkits 2.0.6 CN(C)CCOC1=Cc2ccccc2Sc3c1cc(cc3)Cl

IUPAC InChI

InChI=1S/C18H18ClNOS/c1-20(2)9-10-21-16-11-13-5-3-4-6-17(13)22-18-8-7-14(19)12-15(16)18/h3-8,11-12H,9-10H2,1-2H3

IUPAC InChI key

HDOZVRUNCMBHFH-UHFFFAOYSA-N
ZOT

wwPDB Information

Atom count

40 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-08-17

Last modified at

2019-02-08

Status

Released

Obsoleted

Not Assigned