Chemical Components in the PDB

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34F : Summary

Code

34F

One-letter code

X

Molecule name

(1S)-1-(3,4-DICHLOROPHENYL)-3-[FORMYL(HYDROXY)AMINO]PROPYL}PHOSPHONIC ACID

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.6.1 [(1S)-1-(3,4-dichlorophenyl)-3-(hydroxy-methanoyl-amino)propyl]phosphonic acid

Formula

C10 H12 Cl2 N O5 P

Formal charge

0

Molecular weight

328.086 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.352 ON(CC[CH](c1ccc(Cl)c(Cl)c1)[P](O)(O)=O)C=O
SMILES OpenEye OEToolkits 1.6.1 c1cc(c(cc1C(CCN(C=O)O)P(=O)(O)O)Cl)Cl
Canonical SMILES CACTVS 3.352 ON(CC[C@@H](c1ccc(Cl)c(Cl)c1)[P](O)(O)=O)C=O
Canonical SMILES OpenEye OEToolkits 1.6.1 c1cc(c(cc1[C@H](CCN(C=O)O)P(=O)(O)O)Cl)Cl

IUPAC InChI

InChI=1S/C10H12Cl2NO5P/c11-8-2-1-7(5-9(8)12)10(19(16,17)18)3-4-13(15)6-14/h1-2,5-6,10,15H,3-4H2,(H2,16,17,18)/t10-/m0/s1

IUPAC InChI key

AJGPMMOCRYQLNY-JTQLQIEISA-N
34F

wwPDB Information

Atom count

31 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-12-08

Last modified at

2011-06-24

Status

Released

Obsoleted

Not Assigned