Chemical Components in the PDB

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8T8 : Summary

Code

8T8

One-letter code

X

Molecule name

(1~{S})-~{N}-[(4-bromophenyl)methyl]-7-(trifluoromethyloxy)-2,3,4,9-tetrahydro-1~{H}-carbazol-1-amine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (1~{S})-~{N}-[(4-bromophenyl)methyl]-7-(trifluoromethyloxy)-2,3,4,9-tetrahydro-1~{H}-carbazol-1-amine

Formula

C20 H18 Br F3 N2 O

Formal charge

0

Molecular weight

439.269 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 FC(F)(F)Oc1ccc2c([nH]c3[CH](CCCc23)NCc4ccc(Br)cc4)c1
SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1CNC2CCCc3c2[nH]c4c3ccc(c4)OC(F)(F)F)Br
Canonical SMILES CACTVS 3.385 FC(F)(F)Oc1ccc2c([nH]c3[C@H](CCCc23)NCc4ccc(Br)cc4)c1
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1CN[C@H]2CCCc3c2[nH]c4c3ccc(c4)OC(F)(F)F)Br

IUPAC InChI

InChI=1S/C20H18BrF3N2O/c21-13-6-4-12(5-7-13)11-25-17-3-1-2-16-15-9-8-14(27-20(22,23)24)10-18(15)26-19(16)17/h4-10,17,25-26H,1-3,11H2/t17-/m0/s1

IUPAC InChI key

YDUCOWUNUQZJIA-KRWDZBQOSA-N
8T8

wwPDB Information

Atom count

45 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-03-06

Last modified at

2018-01-05

Status

Released

Obsoleted

Not Assigned