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- ChemComp-8MS: (R)-[4-(2-azanylhydrazinyl)phenyl]-[2-[2-(2-hexoxyethoxy)ethoxy]e... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8MS
NameName: (R)-[4-(2-azanylhydrazinyl)phenyl]-[2-[2-(2-hexoxyethoxy)ethoxy]ethylamino]methanol

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Chemical information

Composition
Formula: C19H36N4O4 / Number of atoms: 63 / Formula weight: 384.514 / Formal charge: 0
Others

7wan

Type: non-polymer / PDB classification: HETAIN / Three letter code: 8MS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7WAN
History
Create componentDec 21, 2021
Initial releaseFeb 2, 2022
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CCCCCCOCCOCCOCCN[CH](O)c1ccc(NNN)cc1
OpenEye OEToolkits 2.0.7CCCCCCOCCOCCOCCNC(c1ccc(cc1)NNN)O

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SMILES CANONICAL

CACTVS 3.385CCCCCCOCCOCCOCCN[C@H](O)c1ccc(NNN)cc1
OpenEye OEToolkits 2.0.7CCCCCCOCCOCCOCCN[C@@H](c1ccc(cc1)NNN)O

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InChI

InChI 1.03InChI=1S/C19H36N4O4/c1-2-3-4-5-11-25-13-15-27-16-14-26-12-10-21-19(24)17-6-8-18(9-7-17)22-23-20/h6-9,19,21-24H,2-5,10-16,20H2,1H3/t19-/m1/s1

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InChIKey

InChI 1.03LFWZOPMQWFRAFE-LJQANCHMSA-N

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PDB entries

Showing all 1 items

PDB-7wan:
Crystal structure of HaloTag complexed with UL2

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