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- ChemComp-HNJ: 3-{[2-(pyrrolidin-1-yl)phenyl]amino}-1H-1lambda~6~,2-benzothiazol... -

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Basic information

EntryDatabase: PDB chemical components / ID: HNJ
NameName: 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

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Chemical information

Composition
Formula: C17H17N3O2S / Number of atoms: 40 / Formula weight: 327.401 / Formal charge: 0
Others

6e3u

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HNJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6E3U
History
Create componentJul 16, 2018
Modify nameJul 18, 2018
Initial releaseFeb 13, 2019
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / PubChem / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

CACTVS 3.385O=[S]1(=O)N=C(Nc2ccccc2N3CCCC3)c4ccccc14
OpenEye OEToolkits 2.0.6c1ccc2c(c1)C(=NS2(=O)=O)Nc3ccccc3N4CCCC4

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InChI

InChI 1.03InChI=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)

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InChIKey

InChI 1.03LONXCUOJVJLTIP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-{[2-(pyrrolidin-1-yl)phenyl]amino}-1H-1lambda~6~,2-benzothiazole-1,1-dione
OpenEye OEToolkits 2.0.61,1-bis(oxidanylidene)-~{N}-(2-pyrrolidin-1-ylphenyl)-1,2-benzothiazol-3-amine

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PDB entries

Showing all 1 items

PDB-6e3u:
Crystal Structure of the Heterodimeric HIF-2 Complex with Agonist M1001

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