Chemical Components in the PDB

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LEK : Summary

Code

LEK

One-letter code

X

Molecule name

1-[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]-~{N}-methyl-methanamine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 1-[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]-~{N}-methyl-methanamine

Formula

C19 H19 N3 S

Formal charge

0

Molecular weight

321.439 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCn1c2ccc(CNC)cc2c3ccc(cc13)c4cscn4
SMILES OpenEye OEToolkits 2.0.7 CCn1c2ccc(cc2c3c1cc(cc3)c4cscn4)CNC
Canonical SMILES CACTVS 3.385 CCn1c2ccc(CNC)cc2c3ccc(cc13)c4cscn4
Canonical SMILES OpenEye OEToolkits 2.0.7 CCn1c2ccc(cc2c3c1cc(cc3)c4cscn4)CNC

IUPAC InChI

InChI=1S/C19H19N3S/c1-3-22-18-7-4-13(10-20-2)8-16(18)15-6-5-14(9-19(15)22)17-11-23-12-21-17/h4-9,11-12,20H,3,10H2,1-2H3

IUPAC InChI key

BYZRRANZUUJGLQ-UHFFFAOYSA-N
LEK

wwPDB Information

Atom count

42 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-08-09

Last modified at

2020-02-14

Status

Released

Obsoleted

Not Assigned