Chemical Components in the PDB

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HSP : Summary

Code

HSP

One-letter code

X

Molecule name

4-(2-HYDROXYPHENYLSULFINYL)-BUTYLPHOSPHONIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 {4-[(R)-(2-hydroxyphenyl)sulfinyl]butyl}phosphonic acid
OpenEye OEToolkits 1.5.0 4-[(R)-(2-hydroxyphenyl)sulfinyl]butylphosphonic acid

Formula

C10 H15 O5 P S

Formal charge

0

Molecular weight

278.262 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(c1ccccc1O)CCCCP(=O)(O)O
SMILES CACTVS 3.385 Oc1ccccc1[S](=O)CCCC[P](O)(O)=O
SMILES OpenEye OEToolkits 1.7.5 c1ccc(c(c1)O)S(=O)CCCCP(=O)(O)O
Canonical SMILES CACTVS 3.385 Oc1ccccc1[S@](=O)CCCC[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.5 c1ccc(c(c1)O)[S@](=O)CCCCP(=O)(O)O

IUPAC InChI

InChI=1S/C10H15O5PS/c11-9-5-1-2-6-10(9)17(15)8-4-3-7-16(12,13)14/h1-2,5-6,11H,3-4,7-8H2,(H2,12,13,14)/t17-/m1/s1

IUPAC InChI key

FFIGWLBWBXCVHW-QGZVFWFLSA-N
HSP

wwPDB Information

Atom count

32 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-08-30

Last modified at

2012-01-05

Status

Released

Obsoleted

Not Assigned