Chemical Components in the PDB

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N5R : Summary

Code

N5R

One-letter code

X

Molecule name

8-(4-chloroanilino)naphthalene-1-sulfonic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 8-(4-chloroanilino)naphthalene-1-sulfonic acid
OpenEye OEToolkits 2.0.7 8-[(4-chlorophenyl)amino]naphthalene-1-sulfonic acid

Formula

C16 H12 Cl N O3 S

Formal charge

0

Molecular weight

333.789 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1ccc(Nc2cccc3cccc(c23)S(=O)(=O)O)cc1
SMILES CACTVS 3.385 O[S](=O)(=O)c1cccc2cccc(Nc3ccc(Cl)cc3)c12
SMILES OpenEye OEToolkits 2.0.7 c1cc2cccc(c2c(c1)Nc3ccc(cc3)Cl)S(=O)(=O)O
Canonical SMILES CACTVS 3.385 O[S](=O)(=O)c1cccc2cccc(Nc3ccc(Cl)cc3)c12
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc2cccc(c2c(c1)Nc3ccc(cc3)Cl)S(=O)(=O)O

IUPAC InChI

InChI=1S/C16H12ClNO3S/c17-12-7-9-13(10-8-12)18-14-5-1-3-11-4-2-6-15(16(11)14)22(19,20)21/h1-10,18H,(H,19,20,21)

IUPAC InChI key

OAMDGZUFHLTUKV-UHFFFAOYSA-N
N5R

wwPDB Information

Atom count

34 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-03-24

Last modified at

2023-04-07

Status

Released

Obsoleted

Not Assigned