Chemical Components in the PDB

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1SH : Summary

Code

1SH

One-letter code

X

Molecule name

2-(methylamino)ethyl dihydrogen phosphate

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(methylamino)ethyl dihydrogen phosphate
OpenEye OEToolkits 1.7.6 2-(methylamino)ethyl dihydrogen phosphate

Formula

C3 H10 N O4 P

Formal charge

0

Molecular weight

155.09 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(OCCNC)(O)O
SMILES CACTVS 3.370 CNCCO[P](O)(O)=O
SMILES OpenEye OEToolkits 1.7.6 CNCCOP(=O)(O)O
Canonical SMILES CACTVS 3.370 CNCCO[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CNCCOP(=O)(O)O

IUPAC InChI

InChI=1S/C3H10NO4P/c1-4-2-3-8-9(5,6)7/h4H,2-3H2,1H3,(H2,5,6,7)

IUPAC InChI key

HZDCAHRLLXEQFY-UHFFFAOYSA-N
1SH

wwPDB Information

Atom count

19 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-05-17

Last modified at

2013-09-20

Status

Released

Obsoleted

Not Assigned