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- ChemComp-3W2: 2'-tert-butyl-1-(2H-indazol-5-ylcarbonyl)-2'H-spiro[piperidine-4,... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3W2
NameName: 2'-tert-butyl-1-(2H-indazol-5-ylcarbonyl)-2'H-spiro[piperidine-4,5'-pyrano[3,2-c]pyrazol]-7'(6'H)-one

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Chemical information

Composition
Formula: C22H25N5O3 / Number of atoms: 55 / Formula weight: 407.466 / Formal charge: 0
Others

4wyo

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3W2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4WYO
History
Create componentNov 24, 2014
Initial releaseJan 14, 2015
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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 12.01O=C4c5nn(cc5OC3(CCN(C(=O)c2ccc1nncc1c2)CC3)C4)C(C)(C)C
CACTVS 3.385CC(C)(C)n1cc2OC3(CCN(CC3)C(=O)c4ccc5n[nH]cc5c4)CC(=O)c2n1
OpenEye OEToolkits 1.9.2CC(C)(C)n1cc2c(n1)C(=O)CC3(O2)CCN(CC3)C(=O)c4ccc5c(c4)c[nH]n5

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)n1cc2OC3(CCN(CC3)C(=O)c4ccc5n[nH]cc5c4)CC(=O)c2n1
OpenEye OEToolkits 1.9.2CC(C)(C)n1cc2c(n1)C(=O)CC3(O2)CCN(CC3)C(=O)c4ccc5c(c4)c[nH]n5

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InChI

InChI 1.03InChI=1S/C22H25N5O3/c1-21(2,3)27-13-18-19(25-27)17(28)11-22(30-18)6-8-26(9-7-22)20(29)14-4-5-16-15(10-14)12-23-24-16/h4-5,10,12-13H,6-9,11H2,1-3H3,(H,23,24)

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InChIKey

InChI 1.03MDLAYXJCVDNKAB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012'-tert-butyl-1-(2H-indazol-5-ylcarbonyl)-2'H-spiro[piperidine-4,5'-pyrano[3,2-c]pyrazol]-7'(6'H)-one
OpenEye OEToolkits 1.9.22-tert-butyl-1'-(2H-indazol-5-ylcarbonyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one

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PDB entries

Showing all 1 items

PDB-4wyo:
Crystal structure of human-yeast chimera acetyl coA carboxylase CT domain bound to Compound 1

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