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- ChemComp-1BP: 1-BROMOPROPANE-2-OL -

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Basic information

EntryDatabase: PDB chemical components / ID: 1BP
NameName: 1-bromopropane-2-ol

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Chemical information

Composition
Formula: C3H7BrO / Number of atoms: 12 / Formula weight: 138.991 / Formal charge: 0
Others

1k6e

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1BP / Model coordinates PDB-ID: 1K6E
History
Create componentAug 8, 2003
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Nikkaji / PubChem / SureChEMBL / 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 10.04BrCC(O)C
CACTVS 3.341C[CH](O)CBr
OpenEye OEToolkits 1.5.0CC(CBr)O

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SMILES CANONICAL

CACTVS 3.341C[C@@H](O)CBr
OpenEye OEToolkits 1.5.0C[C@H](CBr)O

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InChI

InChI 1.03InChI=1S/C3H7BrO/c1-3(5)2-4/h3,5H,2H2,1H3/t3-/m1/s1

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InChIKey

InChI 1.03WEGOLYBUWCMMMY-GSVOUGTGSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2R)-1-bromopropan-2-ol
OpenEye OEToolkits 1.5.0(2R)-1-bromopropan-2-ol

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PDB entries

Showing all 1 items

PDB-1k6e:
COMPLEX OF HYDROLYTIC HALOALKANE DEHALOGENASE LINB FROM SPHINGOMONAS PAUCIMOBILIS UT26 WITH 1,2-PROPANEDIOL (PRODUCT OF DEHALOGENATION OF 1,2-DIBROMOPROPANE) AT 1.85A

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