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- ChemComp-FNQ: 8-[4-[2-[4-(4-pyridin-3-ylphenyl)piperidin-1-yl]ethyl]pyrazol-1-y... -

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Basic information

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

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Chemical information

Composition
Formula: C28H27N7O / Number of atoms: 63 / Formula weight: 477.56 / Formal charge: 0
Others

6h4x

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FNQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6H4X
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(CCN4CCC(CC4)c5ccc(cc5)c6cccnc6)cn3
OpenEye OEToolkits 2.0.6c1cc(cnc1)c2ccc(cc2)C3CCN(CC3)CCc4cnn(c4)c5c6c(ccn5)C(=O)NC=N6

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SMILES CANONICAL

CACTVS 3.385O=C1NC=Nc2c1ccnc2n3cc(CCN4CCC(CC4)c5ccc(cc5)c6cccnc6)cn3
OpenEye OEToolkits 2.0.6c1cc(cnc1)c2ccc(cc2)C3CCN(CC3)CCc4cnn(c4)c5c6c(ccn5)C(=O)NC=N6

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InChI

InChI 1.03InChI=1S/C28H27N7O/c36-28-25-7-12-30-27(26(25)31-19-32-28)35-18-20(16-33-35)8-13-34-14-9-23(10-15-34)21-3-5-22(6-4-21)24-2-1-11-29-17-24/h1-7,11-12,16-19,23H,8-10,13-15H2,(H,31,32,36)

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InChIKey

InChI 1.03JRDMCDIQZVMPPB-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6h4x:
Crystal structure of human KDM4A in complex with compound 17b

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