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- ChemComp-FQQ: 8-[4-[2-[4-(3-chlorophenyl)-4-methyl-piperidin-1-yl]ethyl]pyrazol... -

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Basic information

EntryDatabase: PDB chemical components / ID: FQQ
NameName: 8-[4-[2-[4-(3-chlorophenyl)-4-methyl-piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one

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Chemical information

Composition
Formula: C24H25ClN6O / Number of atoms: 57 / Formula weight: 448.948 / Formal charge: 0
Others

6h4w

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FQQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6H4W
History
Create componentJul 23, 2018
Initial releaseJun 12, 2019
External linksUniChem / ChemSpider / BindingDB / 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 3.385CC1(CCN(CCc2cnn(c2)c3nccc4C(=O)NC=Nc34)CC1)c5cccc(Cl)c5
OpenEye OEToolkits 2.0.6CC1(CCN(CC1)CCc2cnn(c2)c3c4c(ccn3)C(=O)NC=N4)c5cccc(c5)Cl

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SMILES CANONICAL

CACTVS 3.385CC1(CCN(CCc2cnn(c2)c3nccc4C(=O)NC=Nc34)CC1)c5cccc(Cl)c5
OpenEye OEToolkits 2.0.6CC1(CCN(CC1)CCc2cnn(c2)c3c4c(ccn3)C(=O)NC=N4)c5cccc(c5)Cl

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InChI

InChI 1.03InChI=1S/C24H25ClN6O/c1-24(18-3-2-4-19(25)13-18)7-11-30(12-8-24)10-6-17-14-29-31(15-17)22-21-20(5-9-26-22)23(32)28-16-27-21/h2-5,9,13-16H,6-8,10-12H2,1H3,(H,27,28,32)

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InChIKey

InChI 1.03BPCMQRINPLMHHT-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6h4w:
Crystal structure of human KDM4A in complex with compound 19d

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