Chemical Components in the PDB

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4NA : Summary

Code

4NA

One-letter code

X

Molecule name

1-CHLORO-6-(4-HYDROXYPHENYL)-2-NAPHTHOL

Systematic names

ProgramVersionName
ACDLabs 10.04 1-chloro-6-(4-hydroxyphenyl)naphthalen-2-ol
OpenEye OEToolkits 1.5.0 1-chloro-6-(4-hydroxyphenyl)naphthalen-2-ol

Formula

C16 H11 Cl O2

Formal charge

0

Molecular weight

270.71 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc2c(O)ccc1cc(ccc12)c3ccc(O)cc3
SMILES CACTVS 3.341 Oc1ccc(cc1)c2ccc3c(Cl)c(O)ccc3c2
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1c2ccc3c(c2)ccc(c3Cl)O)O
Canonical SMILES CACTVS 3.341 Oc1ccc(cc1)c2ccc3c(Cl)c(O)ccc3c2
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1c2ccc3c(c2)ccc(c3Cl)O)O

IUPAC InChI

InChI=1S/C16H11ClO2/c17-16-14-7-3-11(9-12(14)4-8-15(16)19)10-1-5-13(18)6-2-10/h1-9,18-19H

IUPAC InChI key

YHEHVRSGKUYDON-UHFFFAOYSA-N
4NA

wwPDB Information

Atom count

30 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-03-02

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned