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- ChemComp-S73: (2-nitro-4-{[(3S)-1-{[4-(trifluoromethoxy)phenyl]methyl}pyrrolidi... -

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Basic information

EntryDatabase: PDB chemical components / ID: S73
NameName: (2-nitro-4-{[(3S)-1-{[4-(trifluoromethoxy)phenyl]methyl}pyrrolidin-3-yl]amino}phenyl)methanol

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Chemical information

Composition
Formula: C19H20F3N3O4 / Number of atoms: 49 / Formula weight: 411.375 / Formal charge: 0
Others

6mfe

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: S73 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6MFE
History
Create componentSep 11, 2018
Initial releaseOct 3, 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

ACDLabs 12.01[N+](c1c(CO)ccc(c1)NC3CCN(Cc2ccc(cc2)OC(F)(F)F)C3)([O-])=O
CACTVS 3.385OCc1ccc(N[CH]2CCN(C2)Cc3ccc(OC(F)(F)F)cc3)cc1[N+]([O-])=O
OpenEye OEToolkits 2.0.6c1cc(ccc1CN2CCC(C2)Nc3ccc(c(c3)[N+](=O)[O-])CO)OC(F)(F)F

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SMILES CANONICAL

CACTVS 3.385OCc1ccc(N[C@H]2CCN(C2)Cc3ccc(OC(F)(F)F)cc3)cc1[N+]([O-])=O
OpenEye OEToolkits 2.0.6c1cc(ccc1CN2CC[C@@H](C2)Nc3ccc(c(c3)[N+](=O)[O-])CO)OC(F)(F)F

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InChI

InChI 1.03InChI=1S/C19H20F3N3O4/c20-19(21,22)29-17-5-1-13(2-6-17)10-24-8-7-16(11-24)23-15-4-3-14(12-26)18(9-15)25(27)28/h1-6,9,16,23,26H,7-8,10-12H2/t16-/m0/s1

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InChIKey

InChI 1.03BFPNKWNLPSACDB-INIZCTEOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2-nitro-4-{[(3S)-1-{[4-(trifluoromethoxy)phenyl]methyl}pyrrolidin-3-yl]amino}phenyl)methanol
OpenEye OEToolkits 2.0.6[2-nitro-4-[[(3~{S})-1-[[4-(trifluoromethyloxy)phenyl]methyl]pyrrolidin-3-yl]amino]phenyl]methanol

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PDB entries

Showing all 1 items

PDB-6mfe:
Schistosoma mansoni (Blood Fluke) Sulfotransferase/CIDD-0000773 (Compound 11g) Complex

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