Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

GP8 : Summary

Code

GP8

One-letter code

X

Molecule name

1-(2-AMIDINOPHENYL)-3-(PHENOXYPHENYL)UREA

Systematic names

ProgramVersionName
ACDLabs 10.04 4-{[(4-phenoxyphenyl)carbamoyl]amino}benzenecarboximidamide
OpenEye OEToolkits 1.5.0 1-(4-carbamimidoylphenyl)-3-(4-phenoxyphenyl)urea

Formula

C20 H18 N4 O2

Formal charge

0

Molecular weight

346.383 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(Nc1ccc(C(=[N@H])N)cc1)Nc3ccc(Oc2ccccc2)cc3
SMILES CACTVS 3.341 NC(=N)c1ccc(NC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)Oc2ccc(cc2)NC(=O)Nc3ccc(cc3)C(=N)N
Canonical SMILES CACTVS 3.341 NC(=N)c1ccc(NC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)Oc2ccc(cc2)NC(=O)Nc3ccc(cc3)C(=N)N

IUPAC InChI

InChI=1S/C20H18N4O2/c21-19(22)14-6-8-15(9-7-14)23-20(25)24-16-10-12-18(13-11-16)26-17-4-2-1-3-5-17/h1-13H,(H3,21,22)(H2,23,24,25)

IUPAC InChI key

ZHCAYBOLUMAUQX-UHFFFAOYSA-N
GP8

wwPDB Information

Atom count

44 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned