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- ChemComp-ASS: (E)-N-methyl-N-[[1-methyl-5-[3-[1-(phenylmethyl)piperidin-4-yl]pr... -

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Basic information

EntryDatabase: PDB chemical components / ID: ASS
NameName: (E)-N-methyl-N-[[1-methyl-5-[3-[1-(phenylmethyl)piperidin-4-yl]propoxy]indol-2-yl]methyl]prop-1-en-1-amine
Synonyms: ASS234, bound form

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Chemical information

Composition
Formula: C29H39N3O / Number of atoms: 72 / Formula weight: 445.639 / Formal charge: 0
Others

4crt

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ASS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4CRT
History
Create componentMar 3, 2014
Other modificationMar 6, 2014
Initial releaseApr 2, 2014
Modify synonymsMar 13, 2021
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 3.385CC=CN(C)Cc1cc2cc(OCCCC3CCN(CC3)Cc4ccccc4)ccc2n1C
OpenEye OEToolkits 1.7.6CC=CN(C)Cc1cc2cc(ccc2n1C)OCCCC3CCN(CC3)Cc4ccccc4

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SMILES CANONICAL

CACTVS 3.385C\C=C\N(C)Cc1cc2cc(OCCCC3CCN(CC3)Cc4ccccc4)ccc2n1C
OpenEye OEToolkits 1.7.6C/C=C/N(C)Cc1cc2cc(ccc2n1C)OCCCC3CCN(CC3)Cc4ccccc4

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InChI

InChI 1.03InChI=1S/C29H39N3O/c1-4-16-30(2)23-27-20-26-21-28(12-13-29(26)31(27)3)33-19-8-11-24-14-17-32(18-15-24)22-25-9-6-5-7-10-25/h4-7,9-10,12-13,16,20-21,24H,8,11,14-15,17-19,22-23H2,1-3H3/b16-4+

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InChIKey

InChI 1.03ALOOECSBFUZTAZ-AYSLTRBKSA-N

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PDB entries

Showing all 1 items

PDB-4crt:
Crystal structure of human monoamine oxidase B in complex with the multi-target inhibitor ASS234

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