Chemical Components in the PDB

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2X1 : Summary

Code

2X1

One-letter code

X

Molecule name

4-({[3-(aminomethyl)phenyl]carbamoyl}amino)benzenecarboximidamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-({[3-(aminomethyl)phenyl]carbamoyl}amino)benzenecarboximidamide
OpenEye OEToolkits 1.7.6 1-[3-(aminomethyl)phenyl]-3-(4-carbamimidoylphenyl)urea

Formula

C15 H17 N5 O

Formal charge

0

Molecular weight

283.328 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc1cc(ccc1)CN)Nc2ccc(C(=[N@H])N)cc2
SMILES CACTVS 3.385 NCc1cccc(NC(=O)Nc2ccc(cc2)C(N)=N)c1
SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)NC(=O)Nc2ccc(cc2)C(=N)N)CN
Canonical SMILES CACTVS 3.385 NCc1cccc(NC(=O)Nc2ccc(cc2)C(N)=N)c1
Canonical SMILES OpenEye OEToolkits 1.7.6 [H]/N=C(/c1ccc(cc1)NC(=O)Nc2cccc(c2)CN)\N

IUPAC InChI

InChI=1S/C15H17N5O/c16-9-10-2-1-3-13(8-10)20-15(21)19-12-6-4-11(5-7-12)14(17)18/h1-8H,9,16H2,(H3,17,18)(H2,19,20,21)

IUPAC InChI key

LNSAAROLFORION-UHFFFAOYSA-N
2X1

wwPDB Information

Atom count

38 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-03-28

Last modified at

2014-06-06

Status

Released

Obsoleted

Not Assigned