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- ChemComp-3VR: N-methyl-1-[4-(1H-pyrazol-1-ylmethyl)phenyl]methanamine -

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Basic information

EntryDatabase: PDB chemical components / ID: 3VR
NameName: N-methyl-1-[4-(1H-pyrazol-1-ylmethyl)phenyl]methanamine

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Chemical information

Composition
Formula: C12H15N3 / Number of atoms: 30 / Formula weight: 201.268 / Formal charge: 0
Others

4wyd

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3VR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4WYD
History
Create componentNov 18, 2014
Initial releaseJul 15, 2015
External linksUniChem / ChemSpider / Brenda / ChEBI / ChEMBL / CompTox / Nikkaji / 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 12.01n1cccn1Cc2ccc(cc2)CNC
CACTVS 3.385CNCc1ccc(Cn2cccn2)cc1
OpenEye OEToolkits 1.9.2CNCc1ccc(cc1)Cn2cccn2

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SMILES CANONICAL

CACTVS 3.385CNCc1ccc(Cn2cccn2)cc1
OpenEye OEToolkits 1.9.2CNCc1ccc(cc1)Cn2cccn2

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InChI

InChI 1.03InChI=1S/C12H15N3/c1-13-9-11-3-5-12(6-4-11)10-15-8-2-7-14-15/h2-8,13H,9-10H2,1H3

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InChIKey

InChI 1.03BQLXMVISWVMAID-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-methyl-1-[4-(1H-pyrazol-1-ylmethyl)phenyl]methanamine
OpenEye OEToolkits 1.9.2N-methyl-1-[4-(pyrazol-1-ylmethyl)phenyl]methanamine

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PDB entries

Showing all 1 items

PDB-4wyd:
Adenosylmethionine-8-amino-7-oxononanoate aminotransferase from Mycobacterium tuberculosis complexed with a fragment from DSF screening

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