Chemical Components in the PDB

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HNJ : Summary

Code

HNJ

One-letter code

X

Molecule name

3-{[2-(pyrrolidin-1-yl)phenyl]amino}-1H-1lambda~6~,2-benzothiazole-1,1-dione

Synonyms

(3-Chloro-Phenyl)-acetic acid (S)-1-(2-tert-butoxycarbonylamino-acetyl)-pyrrolidin-2-ylmethyl ester

Systematic names

ProgramVersionName
ACDLabs 12.01 3-{[2-(pyrrolidin-1-yl)phenyl]amino}-1H-1lambda~6~,2-benzothiazole-1,1-dione
OpenEye OEToolkits 2.0.6 1,1-bis(oxidanylidene)-~{N}-(2-pyrrolidin-1-ylphenyl)-1,2-benzothiazol-3-amine

Formula

C17 H17 N3 O2 S

Formal charge

0

Molecular weight

327.401 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1CN(CC1)c2c(cccc2)NC=4c3c(cccc3)S(=O)(=O)N=4
SMILES CACTVS 3.385 O=[S]1(=O)N=C(Nc2ccccc2N3CCCC3)c4ccccc14
SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)C(=NS2(=O)=O)Nc3ccccc3N4CCCC4
Canonical SMILES CACTVS 3.385 O=[S]1(=O)N=C(Nc2ccccc2N3CCCC3)c4ccccc14
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)C(=NS2(=O)=O)Nc3ccccc3N4CCCC4

IUPAC InChI

InChI=1S/C17H17N3O2S/c21-23(22)16-10-4-1-7-13(16)17(19-23)18-14-8-2-3-9-15(14)20-11-5-6-12-20/h1-4,7-10H,5-6,11-12H2,(H,18,19)

IUPAC InChI key

LONXCUOJVJLTIP-UHFFFAOYSA-N
HNJ

wwPDB Information

Atom count

40 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-07-16

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned