Chemical Components in the PDB

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781 : Summary

Code

781

One-letter code

X

Molecule name

N-(5-hydroxynaphthalen-2-yl)propanamide

Synonyms

N-(5-hydroxynaphthalen-2-yl)prop-2-enamide, bound form

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(5-hydroxynaphthalen-2-yl)propanamide
OpenEye OEToolkits 1.9.2 N-(5-oxidanylnaphthalen-2-yl)propanamide

Formula

C13 H13 N O2

Formal charge

0

Molecular weight

215.248 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc2cc1cccc(O)c1cc2)CC
SMILES CACTVS 3.385 CCC(=O)Nc1ccc2c(O)cccc2c1
SMILES OpenEye OEToolkits 1.9.2 CCC(=O)Nc1ccc2c(c1)cccc2O
Canonical SMILES CACTVS 3.385 CCC(=O)Nc1ccc2c(O)cccc2c1
Canonical SMILES OpenEye OEToolkits 1.9.2 CCC(=O)Nc1ccc2c(c1)cccc2O

IUPAC InChI

InChI=1S/C13H13NO2/c1-2-13(16)14-10-6-7-11-9(8-10)4-3-5-12(11)15/h3-8,15H,2H2,1H3,(H,14,16)

IUPAC InChI key

IPFXHEAWAKCIPJ-UHFFFAOYSA-N
781

wwPDB Information

Atom count

29 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-03-23

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned