Chemical Components in the PDB

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IT0 : Summary

Code

IT0

One-letter code

X

Molecule name

3-[4-(phenylmethyl)-1,2,3-triazol-1-yl]phthalic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 3-[4-(phenylmethyl)-1,2,3-triazol-1-yl]phthalic acid

Formula

C17 H13 N3 O4

Formal charge

0

Molecular weight

323.303 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)c1cccc(n2cc(Cc3ccccc3)nn2)c1C(O)=O
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)Cc2cn(nn2)c3cccc(c3C(=O)O)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)c1cccc(n2cc(Cc3ccccc3)nn2)c1C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)Cc2cn(nn2)c3cccc(c3C(=O)O)C(=O)O

IUPAC InChI

InChI=1S/C17H13N3O4/c21-16(22)13-7-4-8-14(15(13)17(23)24)20-10-12(18-19-20)9-11-5-2-1-3-6-11/h1-8,10H,9H2,(H,21,22)(H,23,24)

IUPAC InChI key

HHRXBBYEGYCTGF-UHFFFAOYSA-N
IT0

wwPDB Information

Atom count

37 (24 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