Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

ARR : Summary

Code

ARR

One-letter code

X

Molecule name

N-(4-{2-[(3-CHLOROBENZYL)AMINO]ETHYL}PHENYL)THIOPHENE-2-CARBOXIMIDAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-(4-{2-[(3-chlorobenzyl)amino]ethyl}phenyl)thiophene-2-carboximidamide
OpenEye OEToolkits 1.5.0 N-[4-[2-[(3-chlorophenyl)methylamino]ethyl]phenyl]thiophene-2-carboximidamide

Formula

C20 H20 Cl N3 S

Formal charge

0

Molecular weight

369.911 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc1cccc(c1)CNCCc3ccc(NC(=[N@H])c2sccc2)cc3
SMILES CACTVS 3.341 Clc1cccc(CNCCc2ccc(NC(=N)c3sccc3)cc2)c1
SMILES OpenEye OEToolkits 1.5.0 [H]N=C(c1cccs1)Nc2ccc(cc2)CCNCc3cccc(c3)Cl
Canonical SMILES CACTVS 3.341 Clc1cccc(CNCCc2ccc(NC(=N)c3sccc3)cc2)c1
Canonical SMILES OpenEye OEToolkits 1.5.0 [H]/N=C(/c1cccs1)\Nc2ccc(cc2)CCNCc3cccc(c3)Cl

IUPAC InChI

InChI=1S/C20H20ClN3S/c21-17-4-1-3-16(13-17)14-23-11-10-15-6-8-18(9-7-15)24-20(22)19-5-2-12-25-19/h1-9,12-13,23H,10-11,14H2,(H2,22,24)

IUPAC InChI key

ZZVGLDBDDYESAB-UHFFFAOYSA-N
ARR

wwPDB Information

Atom count

45 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-02-18

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned