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- ChemComp-1FR: 3-[3-chloro-5-(5-{[(1S)-1-phenylethyl]amino}isoxazolo[5,4-c]pyrid... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1FR
NameName: 3-[3-chloro-5-(5-{[(1S)-1-phenylethyl]amino}isoxazolo[5,4-c]pyridin-3-yl)phenyl]propan-1-ol
Synonyms: 3-{3-Chloro-5-[5-(1-phenyl-ethylamino)-isoxazolo[5,4-c]pyridin-3-yl]-phenyl}-propan-1-ol

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Chemical information

Composition
Formula: C23H22ClN3O2 / Number of atoms: 51 / Formula weight: 407.893 / Formal charge: 0
Others

3db8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1FR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3DB8
History
Create componentJun 16, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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 10.04Clc4cc(cc(c2noc1cnc(cc12)NC(c3ccccc3)C)c4)CCCO
CACTVS 3.341C[CH](Nc1cc2c(onc2c3cc(Cl)cc(CCCO)c3)cn1)c4ccccc4
OpenEye OEToolkits 1.5.0CC(c1ccccc1)Nc2cc3c(cn2)onc3c4cc(cc(c4)Cl)CCCO

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SMILES CANONICAL

CACTVS 3.341C[C@H](Nc1cc2c(onc2c3cc(Cl)cc(CCCO)c3)cn1)c4ccccc4
OpenEye OEToolkits 1.5.0C[C@@H](c1ccccc1)Nc2cc3c(cn2)onc3c4cc(cc(c4)Cl)CCCO

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InChI

InChI 1.03InChI=1S/C23H22ClN3O2/c1-15(17-7-3-2-4-8-17)26-22-13-20-21(14-25-22)29-27-23(20)18-10-16(6-5-9-28)11-19(24)12-18/h2-4,7-8,10-15,28H,5-6,9H2,1H3,(H,25,26)/t15-/m0/s1

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InChIKey

InChI 1.03MMGKIHLBFPJYJL-HNNXBMFYSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-[3-chloro-5-(5-{[(1S)-1-phenylethyl]amino}isoxazolo[5,4-c]pyridin-3-yl)phenyl]propan-1-ol
OpenEye OEToolkits 1.5.03-[3-chloro-5-[5-[[(1S)-1-phenylethyl]amino]-[1,2]oxazolo[4,5-d]pyridin-3-yl]phenyl]propan-1-ol

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PDB entries

Showing all 1 items

PDB-3db8:
Crystal structure of an activated (Thr->Asp) Polo-like kinase 1 (Plk1) catalytic domain in complex with Compound 041

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