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- ChemComp-K5D: 2-(3-bromophenoxy)-N-[(1S,2S,3R,5S)-2-hydroxybicyclo[3.1.0]hexan-... -

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Basic information

EntryDatabase: PDB chemical components / ID: K5D
NameName: 2-(3-bromophenoxy)-N-[(1S,2S,3R,5S)-2-hydroxybicyclo[3.1.0]hexan-3-yl]acetamide

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Chemical information

Composition
Formula: C14H16BrNO3 / Number of atoms: 35 / Formula weight: 326.186 / Formal charge: 0
Others

6mwh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: K5D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6MWH
History
Create componentOct 30, 2018
Initial releaseApr 3, 2019
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 12.01c3cc(Br)cc(OCC(=O)NC2C(C1C(C1)C2)O)c3
CACTVS 3.385O[CH]1[CH](C[CH]2C[CH]12)NC(=O)COc3cccc(Br)c3
OpenEye OEToolkits 2.0.6c1cc(cc(c1)Br)OCC(=O)NC2CC3CC3C2O

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SMILES CANONICAL

CACTVS 3.385O[C@@H]1[C@@H](C[C@@H]2C[C@H]12)NC(=O)COc3cccc(Br)c3
OpenEye OEToolkits 2.0.6c1cc(cc(c1)Br)OCC(=O)N[C@@H]2C[C@@H]3C[C@@H]3[C@@H]2O

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InChI

InChI 1.03InChI=1S/C14H16BrNO3/c15-9-2-1-3-10(6-9)19-7-13(17)16-12-5-8-4-11(8)14(12)18/h1-3,6,8,11-12,14,18H,4-5,7H2,(H,16,17)/t8?,11?,12-,14+/m1/s1

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InChIKey

InChI 1.03ZHUQGQJYDVDPGM-GJBBRRBDSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-(3-bromophenoxy)-N-[(1S,2S,3R,5S)-2-hydroxybicyclo[3.1.0]hexan-3-yl]acetamide
OpenEye OEToolkits 2.0.62-(3-bromanylphenoxy)-~{N}-[(1~{S},2~{S},3~{R},5~{S})-2-oxidanyl-3-bicyclo[3.1.0]hexanyl]ethanamide

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PDB entries

Showing all 1 items

PDB-6mwh:
LasR LBD:BB0020 complex

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