Chemical Components in the PDB

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P20 : Summary

Code

P20

One-letter code

X

Molecule name

2-(5-{[AMINO(IMINO)METHYL]AMINO}-2-CHLOROPHENYL)-3-SULFANYLPROPANOIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (2R)-2-(5-carbamimidamido-2-chlorophenyl)-3-sulfanylpropanoic acid
OpenEye OEToolkits 1.5.0 (2R)-2-(5-carbamimidamido-2-chloro-phenyl)-3-sulfanyl-propanoic acid

Formula

C10 H12 Cl N3 O2 S

Formal charge

0

Molecular weight

273.739 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc1ccc(cc1C(C(=O)O)CS)NC(=[N@H])N
SMILES CACTVS 3.341 NC(=N)Nc1ccc(Cl)c(c1)[CH](CS)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1NC(=N)N)C(CS)C(=O)O)Cl
Canonical SMILES CACTVS 3.341 NC(=N)Nc1ccc(Cl)c(c1)[C@@H](CS)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1NC(=N)N)[C@@H](CS)C(=O)O)Cl

IUPAC InChI

InChI=1S/C10H12ClN3O2S/c11-8-2-1-5(14-10(12)13)3-6(8)7(4-17)9(15)16/h1-3,7,17H,4H2,(H,15,16)(H4,12,13,14)/t7-/m1/s1

IUPAC InChI key

DDXTYELBFUMBFH-SSDOTTSWSA-N
P20

wwPDB Information

Atom count

29 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-04-27

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned