Chemical Components in the PDB

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HSA : Summary

Code

HSA

One-letter code

X

Molecule name

PHOSPHORIC ACID MONO-[2-AMINO-3-(3H-IMIDAZOL-4-YL)-PROPYL]ESTER

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S)-2-amino-3-(1H-imidazol-4-yl)propyl dihydrogen phosphate
OpenEye OEToolkits 1.5.0 [2-amino-3-(1H-imidazol-4-yl)propyl] dihydrogen phosphate

Formula

C6 H12 N3 O4 P

Formal charge

0

Molecular weight

221.151 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(O)OCC(N)Cc1ncnc1
SMILES CACTVS 3.341 N[CH](CO[P](O)(O)=O)Cc1c[nH]cn1
SMILES OpenEye OEToolkits 1.5.0 c1c(nc[nH]1)CC(COP(=O)(O)O)N
Canonical SMILES CACTVS 3.341 N[C@H](CO[P](O)(O)=O)Cc1c[nH]cn1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1c(nc[nH]1)CC(COP(=O)(O)O)N

IUPAC InChI

InChI=1S/C6H12N3O4P/c7-5(3-13-14(10,11)12)1-6-2-8-4-9-6/h2,4-5H,1,3,7H2,(H,8,9)(H2,10,11,12)/t5-/m0/s1

IUPAC InChI key

CWNDERHTHMWBSI-YFKPBYRVSA-N
HSA

wwPDB Information

Atom count

26 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-12-11

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned