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- ChemComp-OQR: {(2R)-7-nitro-2-[(propan-2-ylamino)methyl]-1,2,3,4-tetrahydroquin... -

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Basic information

EntryDatabase: PDB chemical components / ID: OQR
NameName: {(2R)-7-nitro-2-[(propan-2-ylamino)methyl]-1,2,3,4-tetrahydroquinolin-6-yl}methanol
Synonyms: oxamniquine
Commentmedication*YM

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Chemical information

Composition
Formula: C14H21N3O3 / Number of atoms: 41 / Formula weight: 279.335 / Formal charge: 0
Others

5byj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: OQR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5BYJ
History
Create componentJun 11, 2015
Initial releaseSep 30, 2015
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / ChEBI / ChEMBL / PubChem / 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

ACDLabs 12.01C2Cc1cc(CO)c(cc1NC2CNC(C)C)[N+]([O-])=O
CACTVS 3.385CC(C)NC[CH]1CCc2cc(CO)c(cc2N1)[N+]([O-])=O
OpenEye OEToolkits 1.9.2CC(C)NCC1CCc2cc(c(cc2N1)[N+](=O)[O-])CO

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SMILES CANONICAL

CACTVS 3.385CC(C)NC[C@H]1CCc2cc(CO)c(cc2N1)[N+]([O-])=O
OpenEye OEToolkits 1.9.2CC(C)NC[C@H]1CCc2cc(c(cc2N1)[N+](=O)[O-])CO

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InChI

InChI 1.03InChI=1S/C14H21N3O3/c1-9(2)15-7-12-4-3-10-5-11(8-18)14(17(19)20)6-13(10)16-12/h5-6,9,12,15-16,18H,3-4,7-8H2,1-2H3/t12-/m1/s1

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InChIKey

InChI 1.03XCGYUJZMCCFSRP-GFCCVEGCSA-N

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SYSTEMATIC NAME

ACDLabs 12.01{(2R)-7-nitro-2-[(propan-2-ylamino)methyl]-1,2,3,4-tetrahydroquinolin-6-yl}methanol
OpenEye OEToolkits 1.9.2[(2R)-7-nitro-2-[(propan-2-ylamino)methyl]-1,2,3,4-tetrahydroquinolin-6-yl]methanol

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PDB entries

Showing all 2 items

PDB-5byj:
Schistosoma mansoni (Blood Fluke) Sulfotransferase/R-oxamniquine Complex

PDB-5tix:
Schistosoma haematobium (Blood Fluke) Sulfotransferase/R-oxamniquine Complex

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