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- ChemComp-M3B: (1~{S})-~{N}'-(4-azanylbutyl)-~{N}"-(2-methoxyethyl)methanetriamine -

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Basic information

EntryDatabase: PDB chemical components / ID: M3B
NameName: (1~{S})-~{N}'-(4-azanylbutyl)-~{N}"-(2-methoxyethyl)methanetriamine

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Chemical information

Composition
Formula: C8H22N4O / Number of atoms: 35 / Formula weight: 190.286 / Formal charge: 0
Others

6szp

Type: non-polymer / PDB classification: HETAIN / Three letter code: M3B / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6SZP
History
Create componentOct 2, 2019
Initial releaseDec 25, 2019
External linksUniChem / ChemSpider / PubChem / 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 3.385COCCN[CH](N)NCCCCN
OpenEye OEToolkits 2.0.7COCCNC(N)NCCCCN

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SMILES CANONICAL

CACTVS 3.385COCCN[C@@H](N)NCCCCN
OpenEye OEToolkits 2.0.7COCCN[C@@H](N)NCCCCN

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InChI

InChI 1.03InChI=1S/C8H22N4O/c1-13-7-6-12-8(10)11-5-3-2-4-9/h8,11-12H,2-7,9-10H2,1H3/t8-/m0/s1

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InChIKey

InChI 1.03HBYRDDGQNQMGCZ-QMMMGPOBSA-N

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PDB entries

Showing all 1 items

PDB-6szp:
High resolution crystal structure of human DDAH-1 in complex with N-(4-Aminobutyl)-N'-(2-Methoxyethyl)guanidine

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