Chemical Components in the PDB

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JKG : Summary

Code

JKG

One-letter code

X

Molecule name

4-({[(thiophen-2-yl)methyl]amino}methyl)phenol

Systematic names

ProgramVersionName
ACDLabs 12.01 4-({[(thiophen-2-yl)methyl]amino}methyl)phenol
OpenEye OEToolkits 2.0.6 4-[(thiophen-2-ylmethylamino)methyl]phenol

Formula

C12 H13 N O S

Formal charge

0

Molecular weight

219.303 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2c(CNCc1cccs1)ccc(c2)O
SMILES CACTVS 3.385 Oc1ccc(CNCc2sccc2)cc1
SMILES OpenEye OEToolkits 2.0.6 c1cc(sc1)CNCc2ccc(cc2)O
Canonical SMILES CACTVS 3.385 Oc1ccc(CNCc2sccc2)cc1
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(sc1)CNCc2ccc(cc2)O

IUPAC InChI

InChI=1S/C12H13NOS/c14-11-5-3-10(4-6-11)8-13-9-12-2-1-7-15-12/h1-7,13-14H,8-9H2

IUPAC InChI key

DIFCPBCZKFGYPB-UHFFFAOYSA-N
JKG

wwPDB Information

Atom count

28 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-09-11

Last modified at

2018-10-05

Status

Released

Obsoleted

Not Assigned