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- ChemComp-VP6: (3-azanyl-4-fluoranyl-5,7,8,9-tetrahydropyrido[4,3-c]azepin-6-yl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: VP6
NameName: (3-azanyl-4-fluoranyl-5,7,8,9-tetrahydropyrido[4,3-c]azepin-6-yl)-[6-(2-oxidanylpropan-2-yl)-1H-indol-2-yl]methanone

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Chemical information

Composition
Formula: C21H23FN4O2 / Number of atoms: 51 / Formula weight: 382.431 / Formal charge: 0
Others

8k5y

Type: non-polymer / PDB classification: HETAIN / Three letter code: VP6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8K5Y
History
Create componentAug 2, 2023
Initial releaseDec 6, 2023
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)(O)c1ccc2cc([nH]c2c1)C(=O)N3CCCc4cnc(N)c(F)c4C3
OpenEye OEToolkits 2.0.7CC(C)(c1ccc2cc([nH]c2c1)C(=O)N3CCCc4cnc(c(c4C3)F)N)O

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SMILES CANONICAL

CACTVS 3.385CC(C)(O)c1ccc2cc([nH]c2c1)C(=O)N3CCCc4cnc(N)c(F)c4C3
OpenEye OEToolkits 2.0.7CC(C)(c1ccc2cc([nH]c2c1)C(=O)N3CCCc4cnc(c(c4C3)F)N)O

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InChI

InChI 1.06InChI=1S/C21H23FN4O2/c1-21(2,28)14-6-5-12-8-17(25-16(12)9-14)20(27)26-7-3-4-13-10-24-19(23)18(22)15(13)11-26/h5-6,8-10,25,28H,3-4,7,11H2,1-2H3,(H2,23,24)

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InChIKey

InChI 1.06GKQSKUWMVJZQIF-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8k5y:
Crystal structure of human proMMP-9 catalytic domain in complex with inhibitor

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