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- ChemComp-FQ5: 8-[4-[2-[4-(3-chlorophenyl)piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{... -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: FQ5
NameName: 8-[4-[2-[4-(3-chlorophenyl)piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one

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Chemical information

Composition
Formula: C23H23ClN6O / Number of atoms: 54 / Formula weight: 434.921 / Formal charge: 0
Others

6h4z

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FQ5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6H4Z
History
Create componentJul 23, 2018
Initial releaseJun 12, 2019
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / PubChem / ZINC / 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 3.385Clc1cccc(c1)C2CCN(CC2)CCc3cnn(c3)c4nccc5C(=O)NC=Nc45
OpenEye OEToolkits 2.0.6c1cc(cc(c1)Cl)C2CCN(CC2)CCc3cnn(c3)c4c5c(ccn4)C(=O)NC=N5

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SMILES CANONICAL

CACTVS 3.385Clc1cccc(c1)C2CCN(CC2)CCc3cnn(c3)c4nccc5C(=O)NC=Nc45
OpenEye OEToolkits 2.0.6c1cc(cc(c1)Cl)C2CCN(CC2)CCc3cnn(c3)c4c5c(ccn4)C(=O)NC=N5

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InChI

InChI 1.03InChI=1S/C23H23ClN6O/c24-19-3-1-2-18(12-19)17-6-10-29(11-7-17)9-5-16-13-28-30(14-16)22-21-20(4-8-25-22)23(31)27-15-26-21/h1-4,8,12-15,17H,5-7,9-11H2,(H,26,27,31)

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InChIKey

InChI 1.03LDSDVQOOEYCWQS-UHFFFAOYSA-N

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PDB entries

Showing all 2 items

PDB-6h4p:
Crystal structure of human KDM4A in complex with compound 16a

PDB-6h4z:
Crystal structure of human KDM5B in complex with compound 16a

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