Chemical Components in the PDB

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IYX : Summary

Code

IYX

One-letter code

X

Molecule name

1-[5-(3,4-dimethoxyphenyl)-1-benzothiophen-2-yl]methanediamine

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.6.1 [5-(3,4-dimethoxyphenyl)-1-benzothiophen-2-yl]methanediamine

Formula

C17 H18 N2 O2 S

Formal charge

0

Molecular weight

314.402 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.352 COc1ccc(cc1OC)c2ccc3sc(cc3c2)C(N)N
SMILES OpenEye OEToolkits 1.7.0 COc1ccc(cc1OC)c2ccc3c(c2)cc(s3)C(N)N
Canonical SMILES CACTVS 3.352 COc1ccc(cc1OC)c2ccc3sc(cc3c2)C(N)N
Canonical SMILES OpenEye OEToolkits 1.7.0 COc1ccc(cc1OC)c2ccc3c(c2)cc(s3)C(N)N

IUPAC InChI

InChI=1S/C17H18N2O2S/c1-20-13-5-3-11(8-14(13)21-2)10-4-6-15-12(7-10)9-16(22-15)17(18)19/h3-9,17H,18-19H2,1-2H3

IUPAC InChI key

XZOIHOQTJVDJCE-UHFFFAOYSA-N
IYX

wwPDB Information

Atom count

40 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-01-22

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned