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- ChemComp-H46: ~{N}-[4-[4-[(1~{S})-2-(diethylamino)-2-oxidanylidene-1-phenyl-eth... -

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Basic information

EntryDatabase: PDB chemical components / ID: H46
NameName: ~{N}-[4-[4-[(1~{S})-2-(diethylamino)-2-oxidanylidene-1-phenyl-ethyl]piperazin-1-yl]-3-fluoranyl-phenyl]-2-pyridin-3-yl-benzamide

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Chemical information

Composition
Formula: C34H36FN5O2 / Number of atoms: 78 / Formula weight: 565.68 / Formal charge: 0
Others

7ddz

Type: non-polymer / PDB classification: HETAIN / Three letter code: H46 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7DDZ
History
Create componentNov 4, 2020
Initial releaseJan 27, 2021
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / 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 3.385CCN(CC)C(=O)[CH](N1CCN(CC1)c2ccc(NC(=O)c3ccccc3c4cccnc4)cc2F)c5ccccc5
OpenEye OEToolkits 2.0.7CCN(CC)C(=O)C(c1ccccc1)N2CCN(CC2)c3ccc(cc3F)NC(=O)c4ccccc4c5cccnc5

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SMILES CANONICAL

CACTVS 3.385CCN(CC)C(=O)[C@@H](N1CCN(CC1)c2ccc(NC(=O)c3ccccc3c4cccnc4)cc2F)c5ccccc5
OpenEye OEToolkits 2.0.7CCN(CC)C(=O)[C@H](c1ccccc1)N2CCN(CC2)c3ccc(cc3F)NC(=O)c4ccccc4c5cccnc5

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InChI

InChI 1.03InChI=1S/C34H36FN5O2/c1-3-38(4-2)34(42)32(25-11-6-5-7-12-25)40-21-19-39(20-22-40)31-17-16-27(23-30(31)35)37-33(41)29-15-9-8-14-28(29)26-13-10-18-36-24-26/h5-18,23-24,32H,3-4,19-22H2,1-2H3,(H,37,41)/t32-/m0/s1

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InChIKey

InChI 1.03OVUNRYUVDVWTTE-YTTGMZPUSA-N

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PDB entries

Showing all 1 items

PDB-7ddz:
The Crystal Structure of Human Neuropeptide Y Y2 Receptor with JNJ-31020028

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