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- ChemComp-8WG: N-[1-({1-[(4-chlorophenyl)methyl]-1H-pyrazol-4-yl}methyl)azetidin... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8WG
NameName: N-[1-({1-[(4-chlorophenyl)methyl]-1H-pyrazol-4-yl}methyl)azetidin-3-yl]-1-cyclopropyl-1H-1,2,3-triazole-4-carboxamide

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Chemical information

Composition
Formula: C20H22ClN7O / Number of atoms: 51 / Formula weight: 411.888 / Formal charge: 0
Others

5v3h

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8WG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5V3H
History
Create componentMar 10, 2017
Initial releaseApr 25, 2018
External linksUniChem / ChemSpider / 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 12.01c1(Cl)ccc(cc1)Cn5cc(CN4CC(NC(c2nnn(c2)C3CC3)=O)C4)cn5
CACTVS 3.385Clc1ccc(Cn2cc(CN3CC(C3)NC(=O)c4cn(nn4)C5CC5)cn2)cc1
OpenEye OEToolkits 2.0.6c1cc(ccc1Cn2cc(cn2)CN3CC(C3)NC(=O)c4cn(nn4)C5CC5)Cl

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SMILES CANONICAL

CACTVS 3.385Clc1ccc(Cn2cc(CN3CC(C3)NC(=O)c4cn(nn4)C5CC5)cn2)cc1
OpenEye OEToolkits 2.0.6c1cc(ccc1Cn2cc(cn2)CN3CC(C3)NC(=O)c4cn(nn4)C5CC5)Cl

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InChI

InChI 1.03InChI=1S/C20H22ClN7O/c21-16-3-1-14(2-4-16)9-27-10-15(7-22-27)8-26-11-17(12-26)23-20(29)19-13-28(25-24-19)18-5-6-18/h1-4,7,10,13,17-18H,5-6,8-9,11-12H2,(H,23,29)

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InChIKey

InChI 1.03MOWCUCXGYVJUHU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[1-({1-[(4-chlorophenyl)methyl]-1H-pyrazol-4-yl}methyl)azetidin-3-yl]-1-cyclopropyl-1H-1,2,3-triazole-4-carboxamide
OpenEye OEToolkits 2.0.6~{N}-[1-[[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]methyl]azetidin-3-yl]-1-cyclopropyl-1,2,3-triazole-4-carboxamide

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PDB entries

Showing all 1 items

PDB-5v3h:
Crystal structure of SMYD2 with SAM and EPZ033294

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