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- ChemComp-9XH: (2~{S})-2-azanyl-4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9XH
NameName: (2~{S})-2-azanyl-4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-(1,3-dihydroisoindol-2-yl)butane-1,4-dione

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Chemical information

Composition
Formula: C29H30F2N4O2 / Number of atoms: 67 / Formula weight: 504.571 / Formal charge: 0
Others

5okw
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9XH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5OKW
History
Create componentJul 26, 2017
Initial releaseFeb 7, 2018
External linksUniChem / ChemSpider / BindingDB / Brenda / ChemicalBook / GtoPharmacology / 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 3.385N[CH](CC(=O)N1CCN(CC1)C(c2ccc(F)cc2)c3ccc(F)cc3)C(=O)N4Cc5ccccc5C4
OpenEye OEToolkits 2.0.6c1ccc2c(c1)CN(C2)C(=O)C(CC(=O)N3CCN(CC3)C(c4ccc(cc4)F)c5ccc(cc5)F)N

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SMILES CANONICAL

CACTVS 3.385N[C@@H](CC(=O)N1CCN(CC1)C(c2ccc(F)cc2)c3ccc(F)cc3)C(=O)N4Cc5ccccc5C4
OpenEye OEToolkits 2.0.6c1ccc2c(c1)CN(C2)C(=O)[C@H](CC(=O)N3CCN(CC3)C(c4ccc(cc4)F)c5ccc(cc5)F)N

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InChI

InChI 1.03InChI=1S/C29H30F2N4O2/c30-24-9-5-20(6-10-24)28(21-7-11-25(31)12-8-21)34-15-13-33(14-16-34)27(36)17-26(32)29(37)35-18-22-3-1-2-4-23(22)19-35/h1-12,26,28H,13-19,32H2/t26-/m0/s1

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InChIKey

InChI 1.03ZKIQFLSGMMYCGS-SANMLTNESA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(2~{S})-2-azanyl-4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-(1,3-dihydroisoindol-2-yl)butane-1,4-dione

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PDB entries

Showing all 2 items

PDB-6eor:
DPP9 - 1G244

PDB-6trx:
Crystal structure of DPP8 in complex with 1G244

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