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89F : Summary

Code

89F

One-letter code

X

Molecule name

1-methyl-4-[(5~{S})-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 1-methyl-4-[(5~{S})-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine

Formula

C20 H24 N2 S2

Formal charge

0

Molecular weight

356.548 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CSc1ccc2Sc3ccccc3C[CH](N4CCN(C)CC4)c2c1
SMILES OpenEye OEToolkits 2.0.6 CN1CCN(CC1)C2Cc3ccccc3Sc4c2cc(cc4)SC
Canonical SMILES CACTVS 3.385 CSc1ccc2Sc3ccccc3C[C@H](N4CCN(C)CC4)c2c1
Canonical SMILES OpenEye OEToolkits 2.0.6 CN1CCN(CC1)[C@H]2Cc3ccccc3Sc4c2cc(cc4)SC

IUPAC InChI

InChI=1S/C20H24N2S2/c1-21-9-11-22(12-10-21)18-13-15-5-3-4-6-19(15)24-20-8-7-16(23-2)14-17(18)20/h3-8,14,18H,9-13H2,1-2H3/t18-/m0/s1

IUPAC InChI key

RLJFTICUTYVZDG-SFHVURJKSA-N
89F

wwPDB Information

Atom count

48 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-05-19

Last modified at

2020-05-26

Status

Released

Obsoleted

Not Assigned