Chemical Components in the PDB

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1KM : Summary

Code

1KM

One-letter code

X

Molecule name

(2R)-2-azanyl-3-[(1R,2S)-2-oxidanyl-1-phosphono-propyl]sulfanyl-propanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 (2R)-2-azanyl-3-[(1R,2S)-2-oxidanyl-1-phosphono-propyl]sulfanyl-propanoic acid

Formula

C6 H14 N O6 P S

Formal charge

0

Molecular weight

259.217 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.370 C[CH](O)[CH](SC[CH](N)C(O)=O)[P](O)(O)=O
SMILES OpenEye OEToolkits 1.7.6 CC(C(P(=O)(O)O)SCC(C(=O)O)N)O
Canonical SMILES CACTVS 3.370 C[C@H](O)[C@@H](SC[C@H](N)C(O)=O)[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@@H]([C@H](P(=O)(O)O)SC[C@@H](C(=O)O)N)O

IUPAC InChI

InChI=1S/C6H14NO6PS/c1-3(8)6(14(11,12)13)15-2-4(7)5(9)10/h3-4,6,8H,2,7H2,1H3,(H,9,10)(H2,11,12,13)/t3-,4-,6+/m0/s1

IUPAC InChI key

ACZNEKUZDVGTFM-RVJQKOHUSA-N
1KM

wwPDB Information

Atom count

29 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-03-05

Last modified at

2013-09-27

Status

Released

Obsoleted

Not Assigned