Chemical Components in the PDB

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EYE : Summary

Code

EYE

One-letter code

X

Molecule name

[9-ethyl-7-(5-methylthiophen-2-yl)carbazol-3-yl]methyl-methyl-azanium

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 [9-ethyl-7-(5-methylthiophen-2-yl)carbazol-3-yl]methyl-methyl-azanium

Formula

C21 H23 N2 S

Formal charge

1

Molecular weight

335.486 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCn1c2ccc(C[NH2+]C)cc2c3ccc(cc13)c4sc(C)cc4
SMILES OpenEye OEToolkits 2.0.6 CCn1c2ccc(cc2c3c1cc(cc3)c4ccc(s4)C)C[NH2+]C
Canonical SMILES CACTVS 3.385 CCn1c2ccc(C[NH2+]C)cc2c3ccc(cc13)c4sc(C)cc4
Canonical SMILES OpenEye OEToolkits 2.0.6 CCn1c2ccc(cc2c3c1cc(cc3)c4ccc(s4)C)C[NH2+]C

IUPAC InChI

InChI=1S/C21H22N2S/c1-4-23-19-9-6-15(13-22-3)11-18(19)17-8-7-16(12-20(17)23)21-10-5-14(2)24-21/h5-12,22H,4,13H2,1-3H3/p+1

IUPAC InChI key

AYQRLKNUUZAQQN-UHFFFAOYSA-O
EYE

wwPDB Information

Atom count

47 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-05-04

Last modified at

2019-05-17

Status

Released

Obsoleted

Not Assigned