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- ChemComp-BQ5: (1-phenyl-5,6-dihydro-4~{H}-cyclopenta[c]pyrazol-3-yl)methanamine -

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Basic information

EntryDatabase: PDB chemical components / ID: BQ5
NameName: (1-phenyl-5,6-dihydro-4~{H}-cyclopenta[c]pyrazol-3-yl)methanamine

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Chemical information

Composition
Formula: C13H15N3 / Number of atoms: 31 / Formula weight: 213.278 / Formal charge: 0
Others

6epm

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BQ5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6EPM
History
Create componentOct 12, 2017
Initial releaseFeb 6, 2019
External linksUniChem / ChemSpider / 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

CACTVS 3.385NCc1nn(c2ccccc2)c3CCCc13
OpenEye OEToolkits 2.0.6c1ccc(cc1)n2c3c(c(n2)CN)CCC3

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SMILES CANONICAL

CACTVS 3.385NCc1nn(c2ccccc2)c3CCCc13
OpenEye OEToolkits 2.0.6c1ccc(cc1)n2c3c(c(n2)CN)CCC3

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InChI

InChI 1.03InChI=1S/C13H15N3/c14-9-12-11-7-4-8-13(11)16(15-12)10-5-2-1-3-6-10/h1-3,5-6H,4,7-9,14H2

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InChIKey

InChI 1.03AITOIMRCVCWDAG-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(1-phenyl-5,6-dihydro-4~{H}-cyclopenta[c]pyrazol-3-yl)methanamine

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PDB entries

Showing all 1 items

PDB-6epm:
Ras guanine nucleotide exchange factor SOS1 (Rem-cdc25) in complex with KRAS(G12C) and fragment screening hit F1

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