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- ChemComp-WG4: N-(5-{[(5S)-7-(5-methylimidazo[1,2-a]pyrimidin-7-yl)-2,7-diazaspi... -

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Basic information

EntryDatabase: PDB chemical components / ID: WG4
NameName: N-(5-{[(5S)-7-(5-methylimidazo[1,2-a]pyrimidin-7-yl)-2,7-diazaspiro[4.4]nonan-2-yl]methyl}-1,3-thiazol-2-yl)acetamide

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Chemical information

Composition
Formula: C20H25N7OS / Number of atoms: 54 / Formula weight: 411.524 / Formal charge: 0
Others

7khs

Type: non-polymer / PDB classification: HETAIN / Three letter code: WG4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7KHS
History
Create componentOct 28, 2020
Initial releaseDec 2, 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 12.01CC(=O)Nc1sc(cn1)CN5CCC2(CN(CC2)c4cc(C)n3ccnc3n4)C5
CACTVS 3.385CC(=O)Nc1sc(CN2CC[C]3(CCN(C3)c4cc(C)n5ccnc5n4)C2)cn1
OpenEye OEToolkits 2.0.7Cc1cc(nc2n1ccn2)N3CCC4(C3)CCN(C4)Cc5cnc(s5)NC(=O)C

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SMILES CANONICAL

CACTVS 3.385CC(=O)Nc1sc(CN2CC[C@]3(CCN(C3)c4cc(C)n5ccnc5n4)C2)cn1
OpenEye OEToolkits 2.0.7Cc1cc(nc2n1ccn2)N3CC[C@@]4(C3)CCN(C4)Cc5cnc(s5)NC(=O)C

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InChI

InChI 1.03InChI=1S/C20H25N7OS/c1-14-9-17(24-18-21-5-8-27(14)18)26-7-4-20(13-26)3-6-25(12-20)11-16-10-22-19(29-16)23-15(2)28/h5,8-10H,3-4,6-7,11-13H2,1-2H3,(H,22,23,28)/t20-/m0/s1

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InChIKey

InChI 1.03RJDUUKXZMXIWIE-FQEVSTJZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(5-{[(5S)-7-(5-methylimidazo[1,2-a]pyrimidin-7-yl)-2,7-diazaspiro[4.4]nonan-2-yl]methyl}-1,3-thiazol-2-yl)acetamide
OpenEye OEToolkits 2.0.7~{N}-[5-[[(5~{S})-2-(5-methylimidazo[1,2-a]pyrimidin-7-yl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1,3-thiazol-2-yl]ethanamide

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PDB entries

Showing all 1 items

PDB-7khs:
OgOGA IN COMPLEX WITH LIGAND 55

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