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- ChemComp-3RM: 5-{4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl}-4H-1,2,4-triazol-3-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: 3RM
NameName: 5-{4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl}-4H-1,2,4-triazol-3-amine

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Chemical information

Composition
Formula: C14H19BrN6O / Number of atoms: 41 / Formula weight: 367.244 / Formal charge: 0
Others

3rm4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3RM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3RM4
History
Create componentJul 19, 2011
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 12.01Brc3ccc(OCCN2CCN(c1nnc(N)n1)CC2)cc3
CACTVS 3.370Nc1[nH]c(nn1)N2CCN(CCOc3ccc(Br)cc3)CC2
OpenEye OEToolkits 1.7.2c1cc(ccc1OCCN2CCN(CC2)c3[nH]c(nn3)N)Br

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SMILES CANONICAL

CACTVS 3.370Nc1[nH]c(nn1)N2CCN(CCOc3ccc(Br)cc3)CC2
OpenEye OEToolkits 1.7.2c1cc(ccc1OCCN2CCN(CC2)c3[nH]c(nn3)N)Br

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InChI

InChI 1.03InChI=1S/C14H19BrN6O/c15-11-1-3-12(4-2-11)22-10-9-20-5-7-21(8-6-20)14-17-13(16)18-19-14/h1-4H,5-10H2,(H3,16,17,18,19)

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InChIKey

InChI 1.03GGFPYJPCWQIIKE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-{4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl}-4H-1,2,4-triazol-3-amine
OpenEye OEToolkits 1.7.25-[4-[2-(4-bromanylphenoxy)ethyl]piperazin-1-yl]-4H-1,2,4-triazol-3-amine

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PDB entries

Showing all 1 items

PDB-3rm4:
AMCase in complex with Compound 1

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