Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

JPR : Summary

Code

JPR

One-letter code

X

Molecule name

1-(3-chloro-4-methylphenyl)-3-{2-[({5-[(dimethylamino)methyl]-2-furyl}methyl)thio]ethyl}urea

Systematic names

ProgramVersionName
ACDLabs 10.04 1-(3-chloro-4-methylphenyl)-3-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}urea
OpenEye OEToolkits 1.5.0 3-(3-chloro-4-methyl-phenyl)-1-[2-[[5-(dimethylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]urea

Formula

C18 H24 Cl N3 O2 S

Formal charge

0

Molecular weight

381.92 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc1c(ccc(c1)NC(=O)NCCSCc2oc(cc2)CN(C)C)C
SMILES CACTVS 3.341 CN(C)Cc1oc(CSCCNC(=O)Nc2ccc(C)c(Cl)c2)cc1
SMILES OpenEye OEToolkits 1.5.0 Cc1ccc(cc1Cl)NC(=O)NCCSCc2ccc(o2)CN(C)C
Canonical SMILES CACTVS 3.341 CN(C)Cc1oc(CSCCNC(=O)Nc2ccc(C)c(Cl)c2)cc1
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1ccc(cc1Cl)NC(=O)NCCSCc2ccc(o2)CN(C)C

IUPAC InChI

InChI=1S/C18H24ClN3O2S/c1-13-4-5-14(10-17(13)19)21-18(23)20-8-9-25-12-16-7-6-15(24-16)11-22(2)3/h4-7,10H,8-9,11-12H2,1-3H3,(H2,20,21,23)

IUPAC InChI key

WEYNBWVKOYCCQT-UHFFFAOYSA-N
JPR

wwPDB Information

Atom count

49 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-09-11

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned