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- ChemComp-CQT: ~{N}-(3-morpholin-4-ylpropyl)-4-(2~{H}-1,2,3,4-tetrazol-5-yl)pyri... -

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Basic information

EntryDatabase: PDB chemical components / ID: CQT
NameName: ~{N}-(3-morpholin-4-ylpropyl)-4-(2~{H}-1,2,3,4-tetrazol-5-yl)pyridine-2-carboxamide

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Chemical information

Composition
Formula: C14H19N7O2 / Number of atoms: 42 / Formula weight: 317.346 / Formal charge: 0
Others

6f5s

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CQT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6F5S
History
Create componentDec 3, 2017
Initial releaseDec 12, 2018
External linksUniChem / ChemSpider / PubChem / 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 3.385O=C(NCCCN1CCOCC1)c2cc(ccn2)c3n[nH]nn3
OpenEye OEToolkits 2.0.6c1cnc(cc1c2n[nH]nn2)C(=O)NCCCN3CCOCC3

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SMILES CANONICAL

CACTVS 3.385O=C(NCCCN1CCOCC1)c2cc(ccn2)c3n[nH]nn3
OpenEye OEToolkits 2.0.6c1cnc(cc1c2n[nH]nn2)C(=O)NCCCN3CCOCC3

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InChI

InChI 1.03InChI=1S/C14H19N7O2/c22-14(16-3-1-5-21-6-8-23-9-7-21)12-10-11(2-4-15-12)13-17-19-20-18-13/h2,4,10H,1,3,5-9H2,(H,16,22)(H,17,18,19,20)

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InChIKey

InChI 1.03DTCDEBDILWHQER-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6~{N}-(3-morpholin-4-ylpropyl)-4-(2~{H}-1,2,3,4-tetrazol-5-yl)pyridine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-6f5s:
Crystal Structure of KDM4D with tetrazole ligand GF049

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