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- ChemComp-L0J: N-{1-[(2-aminoethyl)sulfonyl]piperidin-4-yl}-5-cyclopropyl-1,2-ox... -

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Basic information

EntryDatabase: PDB chemical components / ID: L0J
NameName: N-{1-[(2-aminoethyl)sulfonyl]piperidin-4-yl}-5-cyclopropyl-1,2-oxazole-3-carboxamide

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Chemical information

Composition
Formula: C14H22N4O4S / Number of atoms: 45 / Formula weight: 342.414 / Formal charge: 0
Others

6ntq
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: L0J / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6NTQ
History
Create componentJan 30, 2019
Initial releaseJan 15, 2020
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 12.01C1CN(CCC1NC(=O)c3cc(C2CC2)on3)S(CCN)(=O)=O
CACTVS 3.385NCC[S](=O)(=O)N1CCC(CC1)NC(=O)c2cc(on2)C3CC3
OpenEye OEToolkits 2.0.7c1c(onc1C(=O)NC2CCN(CC2)S(=O)(=O)CCN)C3CC3

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SMILES CANONICAL

CACTVS 3.385NCC[S](=O)(=O)N1CCC(CC1)NC(=O)c2cc(on2)C3CC3
OpenEye OEToolkits 2.0.7c1c(onc1C(=O)NC2CCN(CC2)S(=O)(=O)CCN)C3CC3

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InChI

InChI 1.03InChI=1S/C14H22N4O4S/c15-5-8-23(20,21)18-6-3-11(4-7-18)16-14(19)12-9-13(22-17-12)10-1-2-10/h9-11H,1-8,15H2,(H,16,19)

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InChIKey

InChI 1.03AMCHZZBLDUVCGF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{1-[(2-aminoethyl)sulfonyl]piperidin-4-yl}-5-cyclopropyl-1,2-oxazole-3-carboxamide
OpenEye OEToolkits 2.0.7~{N}-[1-(2-azanylethylsulfonyl)piperidin-4-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide

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PDB entries

Showing all 1 items

PDB-6p6k:
Co-crystal Structure of human SMYD3 with Isoxazole Amides Inhibitors

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