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- ChemComp-QW6: 4-[[(2~{S})-2-[4-(5-chloranyl-2-cyano-phenyl)-3-methoxy-6-oxidany... -

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Basic information

EntryDatabase: PDB chemical components / ID: QW6
NameName: 4-[[(2~{S})-2-[4-(5-chloranyl-2-cyano-phenyl)-3-methoxy-6-oxidanylidene-2,5-dihydropyridin-1-yl]-3-[(2~{S})-oxan-2-yl]propanoyl]amino]benzoic acid

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Chemical information

Composition
Formula: C28H28ClN3O6 / Number of atoms: 66 / Formula weight: 537.991 / Formal charge: 0
Others

8bo7

Type: non-polymer / PDB classification: HETAIN / Three letter code: QW6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8BO7
History
Create componentNov 15, 2022
Initial releaseSep 13, 2023
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 3.385COC1=C(CC(=O)N(C1)[CH](C[CH]2CCCCO2)C(=O)Nc3ccc(cc3)C(O)=O)c4cc(Cl)ccc4C#N
OpenEye OEToolkits 3.1.0.0COC1=C(CC(=O)N(C1)C(CC2CCCCO2)C(=O)Nc3ccc(cc3)C(=O)O)c4cc(ccc4C#N)Cl

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SMILES CANONICAL

CACTVS 3.385COC1=C(CC(=O)N(C1)[C@@H](C[C@@H]2CCCCO2)C(=O)Nc3ccc(cc3)C(O)=O)c4cc(Cl)ccc4C#N
OpenEye OEToolkits 3.1.0.0COC1=C(CC(=O)N(C1)[C@@H](C[C@@H]2CCCCO2)C(=O)Nc3ccc(cc3)C(=O)O)c4cc(ccc4C#N)Cl

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InChI

InChI 1.06InChI=1S/C28H28ClN3O6/c1-37-25-16-32(26(33)14-23(25)22-12-19(29)8-5-18(22)15-30)24(13-21-4-2-3-11-38-21)27(34)31-20-9-6-17(7-10-20)28(35)36/h5-10,12,21,24H,2-4,11,13-14,16H2,1H3,(H,31,34)(H,35,36)/t21-,24-/m0/s1

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InChIKey

InChI 1.06XPOJHDGTOPIBNZ-URXFXBBRSA-N

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PDB entries

Showing all 1 items

PDB-8bo7:
COAGULATION FACTOR XI PROTEASE DOMAIN IN COMPLEX WITH ACTIVE SITE INHIBITOR 34

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