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- ChemComp-6T1: 2-[2-[1-[2-(3,4-dichlorophenyl)ethyl]azetidin-3-yl]oxyphenyl]-~{N... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6T1
NameName: 2-[2-[1-[2-(3,4-dichlorophenyl)ethyl]azetidin-3-yl]oxyphenyl]-~{N}-(3-pyrrolidin-1-ylpropyl)pyridine-4-carboxamide
Synonyms: AZ13450370

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Chemical information

Composition
Formula: C30H34Cl2N4O2 / Number of atoms: 72 / Formula weight: 553.523 / Formal charge: 0
Others

5kjk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6T1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5KJK
History
Create componentJun 21, 2016
Initial releaseDec 7, 2016
Modify synonymsJun 5, 2020
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

CACTVS 3.385Clc1ccc(CCN2CC(C2)Oc3ccccc3c4cc(ccn4)C(=O)NCCCN5CCCC5)cc1Cl
OpenEye OEToolkits 2.0.5c1ccc(c(c1)c2cc(ccn2)C(=O)NCCCN3CCCC3)OC4CN(C4)CCc5ccc(c(c5)Cl)Cl

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SMILES CANONICAL

CACTVS 3.385Clc1ccc(CCN2CC(C2)Oc3ccccc3c4cc(ccn4)C(=O)NCCCN5CCCC5)cc1Cl
OpenEye OEToolkits 2.0.5c1ccc(c(c1)c2cc(ccn2)C(=O)NCCCN3CCCC3)OC4CN(C4)CCc5ccc(c(c5)Cl)Cl

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InChI

InChI 1.03InChI=1S/C30H34Cl2N4O2/c31-26-9-8-22(18-27(26)32)11-17-36-20-24(21-36)38-29-7-2-1-6-25(29)28-19-23(10-13-33-28)30(37)34-12-5-16-35-14-3-4-15-35/h1-2,6-10,13,18-19,24H,3-5,11-12,14-17,20-21H2,(H,34,37)

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InChIKey

InChI 1.03AGSYPSPYUHOIIZ-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-5kjk:
SMYD2 in complex with AZ370

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