Chemical Components in the PDB

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XHZ : Summary

Code

XHZ

One-letter code

X

Molecule name

6-ethynyl-2-hydroxynaphthalene-1-carbaldehyde

Systematic names

ProgramVersionName
ACDLabs 12.01 6-ethynyl-2-hydroxynaphthalene-1-carbaldehyde
OpenEye OEToolkits 2.0.7 6-ethynyl-2-oxidanyl-naphthalene-1-carbaldehyde

Formula

C13 H8 O2

Formal charge

0

Molecular weight

196.201 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C#Cc1cc2ccc(O)c(C=O)c2cc1
SMILES CACTVS 3.385 Oc1ccc2cc(ccc2c1C=O)C#C
SMILES OpenEye OEToolkits 2.0.7 C#Cc1ccc2c(c1)ccc(c2C=O)O
Canonical SMILES CACTVS 3.385 Oc1ccc2cc(ccc2c1C=O)C#C
Canonical SMILES OpenEye OEToolkits 2.0.7 C#Cc1ccc2c(c1)ccc(c2C=O)O

IUPAC InChI

InChI=1S/C13H8O2/c1-2-9-3-5-11-10(7-9)4-6-13(15)12(11)8-14/h1,3-8,15H

IUPAC InChI key

ZGPOBGPUMFLBIQ-UHFFFAOYSA-N
XHZ

wwPDB Information

Atom count

23 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-06-06

Last modified at

2023-12-08

Status

Released

Obsoleted

Not Assigned