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- ChemComp-8S2: (2~{S},4~{S})-~{N}1-(1-aminocarbonylindol-3-yl)-4-azanyl-~{N}2-[3... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8S2
NameName: (2~{S},4~{S})-~{N}1-(1-aminocarbonylindol-3-yl)-4-azanyl-~{N}2-[3-(trifluoromethyloxy)phenyl]pyrrolidine-1,2-dicarboxamide

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Chemical information

Composition
Formula: C22H21F3N6O4 / Number of atoms: 56 / Formula weight: 490.435 / Formal charge: 0
Others

5nb6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8S2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5NB6
History
Create componentMar 1, 2017
Initial releaseJun 28, 2017
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 3.385N[CH]1C[CH](N(C1)C(=O)Nc2cn(C(N)=O)c3ccccc23)C(=O)Nc4cccc(OC(F)(F)F)c4
OpenEye OEToolkits 2.0.6c1ccc2c(c1)c(cn2C(=O)N)NC(=O)N3CC(CC3C(=O)Nc4cccc(c4)OC(F)(F)F)N

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SMILES CANONICAL

CACTVS 3.385N[C@H]1C[C@H](N(C1)C(=O)Nc2cn(C(N)=O)c3ccccc23)C(=O)Nc4cccc(OC(F)(F)F)c4
OpenEye OEToolkits 2.0.6c1ccc2c(c1)c(cn2C(=O)N)NC(=O)N3C[C@H](C[C@H]3C(=O)Nc4cccc(c4)OC(F)(F)F)N

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InChI

InChI 1.03InChI=1S/C22H21F3N6O4/c23-22(24,25)35-14-5-3-4-13(9-14)28-19(32)18-8-12(26)10-31(18)21(34)29-16-11-30(20(27)33)17-7-2-1-6-15(16)17/h1-7,9,11-12,18H,8,10,26H2,(H2,27,33)(H,28,32)(H,29,34)/t12-,18-/m0/s1

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InChIKey

InChI 1.03BOUWILWEXWTKKH-SGTLLEGYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(2~{S},4~{S})-~{N}1-(1-aminocarbonylindol-3-yl)-4-azanyl-~{N}2-[3-(trifluoromethyloxy)phenyl]pyrrolidine-1,2-dicarboxamide

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PDB entries

Showing all 1 items

PDB-5nb6:
Complement factor D in complex with the inhibitor (2S,4S)-4-Amino-pyrrolidine-1,2-dicarboxylic acid 1-[(1-carbamoyl-1H-indol-3-yl)-amide] 2-[(3-trifluoromethoxy-phenyl)-amide]

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