Chemical Components in the PDB

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GP6 : Summary

Code

GP6

One-letter code

X

Molecule name

1-(4-AMIDINOPHENYL)-3-(4-CHLOROPHENYL)UREA

Systematic names

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

Formula

C14 H13 Cl N4 O

Formal charge

0

Molecular weight

288.732 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc2ccc(NC(=O)Nc1ccc(C(=[N@H])N)cc1)cc2
SMILES CACTVS 3.341 NC(=N)c1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1
SMILES OpenEye OEToolkits 1.5.0 [H]N=C(c1ccc(cc1)NC(=O)Nc2ccc(cc2)Cl)N
Canonical SMILES CACTVS 3.341 NC(=N)c1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1
Canonical SMILES OpenEye OEToolkits 1.5.0 [H]/N=C(\c1ccc(cc1)NC(=O)Nc2ccc(cc2)Cl)/N

IUPAC InChI

InChI=1S/C14H13ClN4O/c15-10-3-7-12(8-4-10)19-14(20)18-11-5-1-9(2-6-11)13(16)17/h1-8H,(H3,16,17)(H2,18,19,20)

IUPAC InChI key

HQWKMDKTTCPCMQ-UHFFFAOYSA-N
GP6

wwPDB Information

Atom count

33 (20 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