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- ChemComp-GAW: 2-[3,5-bis(trifluoromethyl)phenyl]-~{N},2-dimethyl-~{N}-[4-(2-met... -

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Basic information

EntryDatabase: PDB chemical components / ID: GAW
NameName: 2-[3,5-bis(trifluoromethyl)phenyl]-~{N},2-dimethyl-~{N}-[4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)pyridin-3-yl]propanamide
Commentmedication, chemotherapy*YM

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Chemical information

Composition
Formula: C30H32F6N4O / Number of atoms: 73 / Formula weight: 578.592 / Formal charge: 0
Others

6hlp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GAW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6HLP
History
Create componentSep 11, 2018
Initial releaseJan 16, 2019
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / ChemicalBook / CompTox / DailyMed / DrugBank / GtoPharmacology / HMDB / Nikkaji / 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 3.385CN1CCN(CC1)c2cc(c(cn2)N(C)C(=O)C(C)(C)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)c4ccccc4C
OpenEye OEToolkits 2.0.6Cc1ccccc1c2cc(ncc2N(C)C(=O)C(C)(C)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)N4CCN(CC4)C

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SMILES CANONICAL

CACTVS 3.385CN1CCN(CC1)c2cc(c(cn2)N(C)C(=O)C(C)(C)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)c4ccccc4C
OpenEye OEToolkits 2.0.6Cc1ccccc1c2cc(ncc2N(C)C(=O)C(C)(C)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)N4CCN(CC4)C

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InChI

InChI 1.03InChI=1S/C30H32F6N4O/c1-19-8-6-7-9-23(19)24-17-26(40-12-10-38(4)11-13-40)37-18-25(24)39(5)27(41)28(2,3)20-14-21(29(31,32)33)16-22(15-20)30(34,35)36/h6-9,14-18H,10-13H2,1-5H3

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InChIKey

InChI 1.03WAXQNWCZJDTGBU-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.62-[3,5-bis(trifluoromethyl)phenyl]-~{N},2-dimethyl-~{N}-[4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)pyridin-3-yl]propanamide

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PDB entries

Showing all 1 items

PDB-6hlp:
Crystal structure of the Neurokinin 1 receptor in complex with the small molecule antagonist Netupitant

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