Chemical Components in the PDB

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ITK : Summary

Code

ITK

One-letter code

X

Molecule name

[3-[4-(4-methylphenyl)-1,2,3-triazol-1-yl]phenyl]methylphosphonic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [3-[4-(4-methylphenyl)-1,2,3-triazol-1-yl]phenyl]methylphosphonic acid

Formula

C16 H16 N3 O3 P

Formal charge

0

Molecular weight

329.29 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1ccc(cc1)c2cn(nn2)c3cccc(C[P](O)(O)=O)c3
SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(cc1)c2cn(nn2)c3cccc(c3)CP(=O)(O)O
Canonical SMILES CACTVS 3.385 Cc1ccc(cc1)c2cn(nn2)c3cccc(C[P](O)(O)=O)c3
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(cc1)c2cn(nn2)c3cccc(c3)CP(=O)(O)O

IUPAC InChI

InChI=1S/C16H16N3O3P/c1-12-5-7-14(8-6-12)16-10-19(18-17-16)15-4-2-3-13(9-15)11-23(20,21)22/h2-10H,11H2,1H3,(H2,20,21,22)

IUPAC InChI key

ANRCQAAGSXXUMA-UHFFFAOYSA-N
ITK

wwPDB Information

Atom count

39 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-07-14

Last modified at

2023-06-02

Status

Released

Obsoleted

Not Assigned