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- ChemComp-P6B: (3S)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-ol -

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Basic information

EntryDatabase: PDB chemical components / ID: P6B
NameName: (3S)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-ol

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Chemical information

Composition
Formula: C13H15N3O2 / Number of atoms: 33 / Formula weight: 245.277 / Formal charge: 0
Others

5fz4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: P6B / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5FZ4
History
Create componentMar 15, 2016
Initial releaseMar 23, 2016
External linksUniChem / ChemSpider / 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 12.01C3CN(Cc1onc(n1)c2ccccc2)CC3O
CACTVS 3.385O[CH]1CCN(C1)Cc2onc(n2)c3ccccc3
OpenEye OEToolkits 1.7.6c1ccc(cc1)c2nc(on2)CN3CCC(C3)O

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SMILES CANONICAL

CACTVS 3.385O[C@H]1CCN(C1)Cc2onc(n2)c3ccccc3
OpenEye OEToolkits 1.7.6c1ccc(cc1)c2nc(on2)CN3CC[C@@H](C3)O

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InChI

InChI 1.03InChI=1S/C13H15N3O2/c17-11-6-7-16(8-11)9-12-14-13(15-18-12)10-4-2-1-3-5-10/h1-5,11,17H,6-9H2/t11-/m0/s1

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InChIKey

InChI 1.03FQHRNVUXCKTULP-NSHDSACASA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3S)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-ol
OpenEye OEToolkits 1.7.6(3S)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-ol

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PDB entries

Showing all 1 items

PDB-5fz4:
Crystal structure of the catalytic domain of human JARID1B in complex with 3D fragment (3R)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-ol (N10057a) (ligand modelled based on PANDDA event map, SGC - Diamond I04-1 fragment screening)

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