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- ChemComp-FOW: 8-[4-(2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl)pyraz... -

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Basic information

EntryDatabase: PDB chemical components / ID: FOW
NameName: 8-[4-(2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl)pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one

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Chemical information

Composition
Formula: C25H26N6O / Number of atoms: 58 / Formula weight: 426.514 / Formal charge: 0
Others

6h4t

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FOW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6H4T
History
Create componentJul 23, 2018
Initial releaseJun 12, 2019
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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=C1NC=Nc2c1ccnc2n3cc(CCN4CCC5(CC4)CCc6ccccc56)cn3
OpenEye OEToolkits 2.0.6c1ccc2c(c1)CCC23CCN(CC3)CCc4cnn(c4)c5c6c(ccn5)C(=O)NC=N6

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SMILES CANONICAL

CACTVS 3.385O=C1NC=Nc2c1ccnc2n3cc(CCN4CCC5(CC4)CCc6ccccc56)cn3
OpenEye OEToolkits 2.0.6c1ccc2c(c1)CCC23CCN(CC3)CCc4cnn(c4)c5c6c(ccn5)C(=O)NC=N6

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InChI

InChI 1.03InChI=1S/C25H26N6O/c32-24-20-6-11-26-23(22(20)27-17-28-24)31-16-18(15-29-31)7-12-30-13-9-25(10-14-30)8-5-19-3-1-2-4-21(19)25/h1-4,6,11,15-17H,5,7-10,12-14H2,(H,27,28,32)

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InChIKey

InChI 1.03AVFIHINZEZRGBL-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6h4t:
Crystal structure of human KDM4A in complex with compound 19a

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