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- ChemComp-PM2: 1-[3-(1-{[5-(2-PHENYLETHYL)PYRIDIN-3-YL]CARBONYL}PIPERIDIN-4-YL)P... -

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Basic information

EntryDatabase: PDB chemical components / ID: PM2
NameName: 1-[3-(1-{[5-(2-phenylethyl)pyridin-3-yl]carbonyl}piperidin-4-yl)phenyl]methanamine
Synonyms: [4-(3-AMINOMETHYL-PHENYL)-PIPERIDIN-1-YL]-(5-PHENETHYL- PYRIDIN-3-YL)-METHANONE

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Chemical information

Composition
Formula: C26H29N3O / Number of atoms: 59 / Formula weight: 399.528 / Formal charge: 0
Others

2bm2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PM2 / Model coordinates PDB-ID: 2BM2
History
Create componentMar 9, 2005
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / DrugBank / 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 10.04O=C(c1cc(cnc1)CCc2ccccc2)N4CCC(c3cccc(c3)CN)CC4
CACTVS 3.341NCc1cccc(c1)C2CCN(CC2)C(=O)c3cncc(CCc4ccccc4)c3
OpenEye OEToolkits 1.5.0c1ccc(cc1)CCc2cc(cnc2)C(=O)N3CCC(CC3)c4cccc(c4)CN

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SMILES CANONICAL

CACTVS 3.341NCc1cccc(c1)C2CCN(CC2)C(=O)c3cncc(CCc4ccccc4)c3
OpenEye OEToolkits 1.5.0c1ccc(cc1)CCc2cc(cnc2)C(=O)N3CCC(CC3)c4cccc(c4)CN

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InChI

InChI 1.03InChI=1S/C26H29N3O/c27-17-21-7-4-8-24(15-21)23-11-13-29(14-12-23)26(30)25-16-22(18-28-19-25)10-9-20-5-2-1-3-6-20/h1-8,15-16,18-19,23H,9-14,17,27H2

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InChIKey

InChI 1.03CCLHROFBSWWOQO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-[3-(1-{[5-(2-phenylethyl)pyridin-3-yl]carbonyl}piperidin-4-yl)phenyl]methanamine
OpenEye OEToolkits 1.5.0[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(5-phenethylpyridin-3-yl)methanone

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PDB entries

Showing all 1 items

PDB-2bm2:
human beta-II tryptase in complex with 4-(3-Aminomethyl-phenyl)- piperidin-1-yl-(5-phenethyl- pyridin-3-yl)-methanone

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