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- ChemComp-8RT: (2~{S})-~{N}1-(1-methylindol-3-yl)-~{N}2-[3-(trifluoromethyloxy)p... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8RT
NameName: (2~{S})-~{N}1-(1-methylindol-3-yl)-~{N}2-[3-(trifluoromethyloxy)phenyl]pyrrolidine-1,2-dicarboxamide

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Chemical information

Composition
Formula: C22H21F3N4O3 / Number of atoms: 53 / Formula weight: 446.422 / Formal charge: 0
Others

5nat

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8RT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5NAT
History
Create componentFeb 28, 2017
Initial releaseMar 21, 2018
External linksUniChem / ChemSpider / 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 3.385Cn1cc(NC(=O)N2CCC[CH]2C(=O)Nc3cccc(OC(F)(F)F)c3)c4ccccc14
OpenEye OEToolkits 2.0.6Cn1cc(c2c1cccc2)NC(=O)N3CCCC3C(=O)Nc4cccc(c4)OC(F)(F)F

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SMILES CANONICAL

CACTVS 3.385Cn1cc(NC(=O)N2CCC[C@H]2C(=O)Nc3cccc(OC(F)(F)F)c3)c4ccccc14
OpenEye OEToolkits 2.0.6Cn1cc(c2c1cccc2)NC(=O)N3CCC[C@H]3C(=O)Nc4cccc(c4)OC(F)(F)F

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InChI

InChI 1.03InChI=1S/C22H21F3N4O3/c1-28-13-17(16-8-2-3-9-18(16)28)27-21(31)29-11-5-10-19(29)20(30)26-14-6-4-7-15(12-14)32-22(23,24)25/h2-4,6-9,12-13,19H,5,10-11H2,1H3,(H,26,30)(H,27,31)/t19-/m0/s1

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InChIKey

InChI 1.03IRTQBCRDCGFMII-IBGZPJMESA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(2~{S})-~{N}1-(1-methylindol-3-yl)-~{N}2-[3-(trifluoromethyloxy)phenyl]pyrrolidine-1,2-dicarboxamide

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PDB entries

Showing all 1 items

PDB-5nat:
Complement factor D in complex with the inhibitor (S)-Pyrrolidine-1,2-dicarboxylic acid 1-[(1-methyl-1H-indol-3-yl)-amide] 2-[(3-trifluoromethoxy-phenyl)-amide]

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