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- ChemComp-GBQ: 5-[[(2~{R},3~{S})-2-[(1~{R})-1-[3,5-bis(trifluoromethyl)phenyl]et... -

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Basic information

EntryDatabase: PDB chemical components / ID: GBQ
NameName: 5-[[(2~{R},3~{S})-2-[(1~{R})-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,2-dihydro-1,2,4-triazol-3-one
Commentmedication, chemotherapy*YM

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Chemical information

Composition
Formula: C23H21F7N4O3 / Number of atoms: 58 / Formula weight: 534.427 / Formal charge: 0
Others

6hlo

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GBQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6HLO
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 3.385C[CH](O[CH]1OCCN(CC2=NC(=O)NN2)[CH]1c3ccc(F)cc3)c4cc(cc(c4)C(F)(F)F)C(F)(F)F
OpenEye OEToolkits 2.0.6CC(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)OC2C(N(CCO2)CC3=NC(=O)NN3)c4ccc(cc4)F

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SMILES CANONICAL

CACTVS 3.385C[C@@H](O[C@H]1OCCN(CC2=NC(=O)NN2)[C@H]1c3ccc(F)cc3)c4cc(cc(c4)C(F)(F)F)C(F)(F)F
OpenEye OEToolkits 2.0.6C[C@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)O[C@@H]2[C@@H](N(CCO2)CC3=NC(=O)NN3)c4ccc(cc4)F

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InChI

InChI 1.03InChI=1S/C23H21F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-21(35)33-32-18/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H2,31,32,33,35)/t12-,19+,20-/m1/s1

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InChIKey

InChI 1.03ATALOFNDEOCMKK-OITMNORJSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.65-[[(2~{R},3~{S})-2-[(1~{R})-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,2-dihydro-1,2,4-triazol-3-one

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PDB entries

Showing all 3 items

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

PDB-6j20:
Crystal structure of the human NK1 substance P receptor

PDB-6j21:
Crystal structure of the human NK1 substance P receptor

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