Chemical Components in the PDB

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60L : Summary

Code

60L

One-letter code

X

Molecule name

~{N}-methyl-1-(3-thiophen-2-ylphenyl)methanamine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.4 ~{N}-methyl-1-(3-thiophen-2-ylphenyl)methanamine

Formula

C12 H13 N S

Formal charge

0

Molecular weight

203.303 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CNCc1cccc(c1)c2sccc2
SMILES OpenEye OEToolkits 2.0.4 CNCc1cccc(c1)c2cccs2
Canonical SMILES CACTVS 3.385 CNCc1cccc(c1)c2sccc2
Canonical SMILES OpenEye OEToolkits 2.0.4 CNCc1cccc(c1)c2cccs2

IUPAC InChI

InChI=1S/C12H13NS/c1-13-9-10-4-2-5-11(8-10)12-6-3-7-14-12/h2-8,13H,9H2,1H3

IUPAC InChI key

BIULJOFRQMLCQK-UHFFFAOYSA-N
60L

wwPDB Information

Atom count

27 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-01-10

Last modified at

2017-12-22

Status

Released

Obsoleted

Not Assigned