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- ChemComp-EV3: 3-(2-amino-5-chloro-1H-benzimidazol-1-yl)propan-1-ol -

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Basic information

EntryDatabase: PDB chemical components / ID: EV3
NameName: 3-(2-amino-5-chloro-1H-benzimidazol-1-yl)propan-1-ol

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Chemical information

Composition
Formula: C10H12ClN3O / Number of atoms: 27 / Formula weight: 225.675 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: EV3 / Ideal coordinates details: Corina
History
Create componentJun 18, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 12.01Clc1cc2nc(N)n(c2cc1)CCCO
CACTVS 3.370Nc1nc2cc(Cl)ccc2n1CCCO
OpenEye OEToolkits 1.7.0c1cc2c(cc1Cl)nc(n2CCCO)N

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SMILES CANONICAL

CACTVS 3.370Nc1nc2cc(Cl)ccc2n1CCCO
OpenEye OEToolkits 1.7.0c1cc2c(cc1Cl)nc(n2CCCO)N

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InChI

InChI 1.03InChI=1S/C10H12ClN3O/c11-7-2-3-9-8(6-7)13-10(12)14(9)4-1-5-15/h2-3,6,15H,1,4-5H2,(H2,12,13)

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InChIKey

InChI 1.03NSMVCZCLMLZSOB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-(2-amino-5-chloro-1H-benzimidazol-1-yl)propan-1-ol
OpenEye OEToolkits 1.7.03-(2-azanyl-5-chloro-benzimidazol-1-yl)propan-1-ol

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PDB entries

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PDB-3msj:
Structure of bace (beta secretase) in complex with inhibitor

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