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- ChemComp-H6M: N-{6-[4-(hydroxyacetyl)-1,4-diazepan-1-yl]-2-(pyridin-2-yl)pyrimi... -

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Basic information

EntryDatabase: PDB chemical components / ID: H6M
NameName: N-{6-[4-(hydroxyacetyl)-1,4-diazepan-1-yl]-2-(pyridin-2-yl)pyrimidin-4-yl}-beta-alanine
Synonyms: hydrolysis product of 3-((6-(4-(2-cyano-3-methylbut-2-enoyl)-1,4-diazepan-1-yl)-2-(pyridin-2-yl)pyrimidin-4-yl)amino)propanoic acid

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Chemical information

Composition
Formula: C19H24N6O4 / Number of atoms: 53 / Formula weight: 400.432 / Formal charge: 0
Others

6dq7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: H6M / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6DQ7
History
Create componentJun 11, 2018
Initial releaseJun 12, 2019
Modify synonymsMar 13, 2021
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

ACDLabs 12.01C(=O)(O)CCNc2cc(N1CCCN(C(=O)CO)CC1)nc(n2)c3ccccn3
CACTVS 3.385OCC(=O)N1CCCN(CC1)c2cc(NCCC(O)=O)nc(n2)c3ccccn3
OpenEye OEToolkits 2.0.6c1ccnc(c1)c2nc(cc(n2)N3CCCN(CC3)C(=O)CO)NCCC(=O)O

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SMILES CANONICAL

CACTVS 3.385OCC(=O)N1CCCN(CC1)c2cc(NCCC(O)=O)nc(n2)c3ccccn3
OpenEye OEToolkits 2.0.6c1ccnc(c1)c2nc(cc(n2)N3CCCN(CC3)C(=O)CO)NCCC(=O)O

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InChI

InChI 1.03InChI=1S/C19H24N6O4/c26-13-17(27)25-9-3-8-24(10-11-25)16-12-15(21-7-5-18(28)29)22-19(23-16)14-4-1-2-6-20-14/h1-2,4,6,12,26H,3,5,7-11,13H2,(H,28,29)(H,21,22,23)

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InChIKey

InChI 1.03BFXYLSMGFITUJF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{6-[4-(hydroxyacetyl)-1,4-diazepan-1-yl]-2-(pyridin-2-yl)pyrimidin-4-yl}-beta-alanine
OpenEye OEToolkits 2.0.63-[[6-[4-(2-oxidanylethanoyl)-1,4-diazepan-1-yl]-2-pyridin-2-yl-pyrimidin-4-yl]amino]propanoic acid

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PDB entries

Showing all 1 items

PDB-6dq7:
LINKED KDM5A JMJ DOMAIN BOUND TO THE POTENTIAL HYDROLYSIS PRODUCT OF INHIBITOR N45 i.e. 3-((6-(4-(2-cyano-3-methylbut-2-enoyl)-1,4-diazepan-1-yl)-2-(pyridin-2-yl)pyrimidin-4-yl)amino)propanoic acid

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