Chemical Components in the PDB

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NY5 : Summary

Code

NY5

One-letter code

X

Molecule name

5,6,7,8-tetrahydronaphthalene-2-carboxylic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 5,6,7,8-tetrahydronaphthalene-2-carboxylic acid

Formula

C11 H12 O2

Formal charge

0

Molecular weight

176.212 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)c1ccc2CCCCc2c1
SMILES OpenEye OEToolkits 2.0.7 c1cc2c(cc1C(=O)O)CCCC2
Canonical SMILES CACTVS 3.385 OC(=O)c1ccc2CCCCc2c1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc2c(cc1C(=O)O)CCCC2

IUPAC InChI

InChI=1S/C11H12O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h5-7H,1-4H2,(H,12,13)

IUPAC InChI key

RSWXAGBBPCRION-UHFFFAOYSA-N
NY5

wwPDB Information

Atom count

25 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-01-08

Last modified at

2021-01-22

Status

Released

Obsoleted

Not Assigned