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- ChemComp-NW5: 2-[2-[[3-[(3~{S})-3-azanyl-2,3-dihydro-1-benzofuran-5-yl]-5-(2-cy... -

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Basic information

EntryDatabase: PDB chemical components / ID: NW5
NameName: 2-[2-[[3-[(3~{S})-3-azanyl-2,3-dihydro-1-benzofuran-5-yl]-5-(2-cyanopropan-2-yl)phenyl]methoxy]phenyl]ethanoic acid

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Chemical information

Composition
Formula: C27H26N2O4 / Number of atoms: 59 / Formula weight: 442.506 / Formal charge: 0
Others

6ts6

Type: non-polymer / PDB classification: HETAIN / Three letter code: NW5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6TS6
History
Create componentDec 20, 2019
Initial releaseJul 8, 2020
External linksUniChem / ChemSpider / 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(C)(C#N)c1cc(COc2ccccc2CC(O)=O)cc(c1)c3ccc4OC[CH](N)c4c3
OpenEye OEToolkits 2.0.7CC(C)(C#N)c1cc(cc(c1)c2ccc3c(c2)C(CO3)N)COc4ccccc4CC(=O)O

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SMILES CANONICAL

CACTVS 3.385CC(C)(C#N)c1cc(COc2ccccc2CC(O)=O)cc(c1)c3ccc4OC[C@@H](N)c4c3
OpenEye OEToolkits 2.0.7CC(C)(C#N)c1cc(cc(c1)c2ccc3c(c2)[C@@H](CO3)N)COc4ccccc4CC(=O)O

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InChI

InChI 1.03InChI=1S/C27H26N2O4/c1-27(2,16-28)21-10-17(14-32-24-6-4-3-5-19(24)13-26(30)31)9-20(11-21)18-7-8-25-22(12-18)23(29)15-33-25/h3-12,23H,13-15,29H2,1-2H3,(H,30,31)/t23-/m1/s1

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InChIKey

InChI 1.03SRKDCGUSWAONMJ-HSZRJFAPSA-N

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PDB entries

Showing all 1 items

PDB-6ts6:
Coagulation factor XI protease domain in complex with active site inhibitor

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