Chemical Components in the PDB

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HRX : Summary

Code

HRX

One-letter code

X

Molecule name

[1-hydroxy-3-(pyridin-3-yl)propane-1,1-diyl]bis(phosphonic acid)

Systematic names

ProgramVersionName
ACDLabs 12.01 [1-hydroxy-3-(pyridin-3-yl)propane-1,1-diyl]bis(phosphonic acid)
OpenEye OEToolkits 1.7.6 (1-oxidanyl-1-phosphono-3-pyridin-3-yl-propyl)phosphonic acid

Formula

C8 H13 N O7 P2

Formal charge

0

Molecular weight

297.139 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)C(O)(CCc1cccnc1)P(=O)(O)O
SMILES CACTVS 3.385 OC(CCc1cccnc1)([P](O)(O)=O)[P](O)(O)=O
SMILES OpenEye OEToolkits 1.7.6 c1cc(cnc1)CCC(O)(P(=O)(O)O)P(=O)(O)O
Canonical SMILES CACTVS 3.385 OC(CCc1cccnc1)([P](O)(O)=O)[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(cnc1)CCC(O)(P(=O)(O)O)P(=O)(O)O

IUPAC InChI

InChI=1S/C8H13NO7P2/c10-8(17(11,12)13,18(14,15)16)4-3-7-2-1-5-9-6-7/h1-2,5-6,10H,3-4H2,(H2,11,12,13)(H2,14,15,16)

IUPAC InChI key

ILROXFQHACCDLA-UHFFFAOYSA-N
HRX

wwPDB Information

Atom count

31 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-12-10

Last modified at

2015-04-10

Status

Released

Obsoleted

Not Assigned