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- ChemComp-070: (1R,2S)-2-azanyl-3-phenyl-1-[(2R,3R)-3-(phenylmethyl)oxiran-2-yl]... -

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Basic information

EntryDatabase: PDB chemical components / ID: 070
NameName: (1R,2S)-2-azanyl-3-phenyl-1-[(2R,3R)-3-(phenylmethyl)oxiran-2-yl]propan-1-ol

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Chemical information

Composition
Formula: C18H21NO2 / Number of atoms: 42 / Formula weight: 283.365 / Formal charge: 0
Others

3tof

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 70 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3TOF
History
Create componentSep 19, 2011
Other modificationOct 17, 2011
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 12.01OC(C2OC2Cc1ccccc1)C(N)Cc3ccccc3
CACTVS 3.370N[CH](Cc1ccccc1)[CH](O)[CH]2O[CH]2Cc3ccccc3
OpenEye OEToolkits 1.7.2c1ccc(cc1)CC2C(O2)C(C(Cc3ccccc3)N)O

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SMILES CANONICAL

CACTVS 3.370N[C@@H](Cc1ccccc1)[C@@H](O)[C@H]2O[C@@H]2Cc3ccccc3
OpenEye OEToolkits 1.7.2c1ccc(cc1)C[C@@H]2[C@H](O2)[C@@H]([C@H](Cc3ccccc3)N)O

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InChI

InChI 1.03InChI=1S/C18H21NO2/c19-15(11-13-7-3-1-4-8-13)17(20)18-16(21-18)12-14-9-5-2-6-10-14/h1-10,15-18,20H,11-12,19H2/t15-,16+,17+,18-/m0/s1

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InChIKey

InChI 1.03CLMSVPLZZGIKTP-MLHJIOFPSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-amino-4,5-anhydro-1,2,6-trideoxy-1,6-diphenyl-D-galactitol
OpenEye OEToolkits 1.7.2(1R,2S)-2-azanyl-3-phenyl-1-[(2R,3R)-3-(phenylmethyl)oxiran-2-yl]propan-1-ol

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