Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

T93 : Summary

Code

T93

One-letter code

X

Molecule name

[[(4-hexoxypyridin-2-yl)amino]-phosphono-methyl]phosphonic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 [[(4-hexoxypyridin-2-yl)amino]-phosphono-methyl]phosphonic acid

Formula

C12 H22 N2 O7 P2

Formal charge

0

Molecular weight

368.26 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCCCCOc1ccnc(NC([P](O)(O)=O)[P](O)(O)=O)c1
SMILES OpenEye OEToolkits 2.0.6 CCCCCCOc1ccnc(c1)NC(P(=O)(O)O)P(=O)(O)O
Canonical SMILES CACTVS 3.385 CCCCCCOc1ccnc(NC([P](O)(O)=O)[P](O)(O)=O)c1
Canonical SMILES OpenEye OEToolkits 2.0.6 CCCCCCOc1ccnc(c1)NC(P(=O)(O)O)P(=O)(O)O

IUPAC InChI

InChI=1S/C12H22N2O7P2/c1-2-3-4-5-8-21-10-6-7-13-11(9-10)14-12(22(15,16)17)23(18,19)20/h6-7,9,12H,2-5,8H2,1H3,(H,13,14)(H2,15,16,17)(H2,18,19,20)

IUPAC InChI key

NXVHNJBPVOSZAP-UHFFFAOYSA-N
T93

wwPDB Information

Atom count

45 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-10-03

Last modified at

2018-09-21

Status

Released

Obsoleted

Not Assigned