Chemical Components in the PDB

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XIT : Summary

Code

XIT

One-letter code

X

Molecule name

4-(4-hydroxyphenethyl)benzoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 4-[2-(4-hydroxyphenyl)ethyl]benzoic acid

Formula

C15 H14 O3

Formal charge

0

Molecular weight

242.27 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)c1ccc(CCc2ccc(O)cc2)cc1
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1CCc2ccc(cc2)O)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)c1ccc(CCc2ccc(O)cc2)cc1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1CCc2ccc(cc2)O)C(=O)O

IUPAC InChI

InChI=1S/C15H14O3/c16-14-9-5-12(6-10-14)2-1-11-3-7-13(8-4-11)15(17)18/h3-10,16H,1-2H2,(H,17,18)

IUPAC InChI key

WOXPALUGMQGUKB-UHFFFAOYSA-N
XIT

wwPDB Information

Atom count

32 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-11-02

Last modified at

2024-03-15

Status

Released

Obsoleted

Not Assigned