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- ChemComp-N7N: (3~{S})-3-[[(3~{S},6~{S},10~{a}~{S})-6-(isoquinolin-1-ylcarbonyla... -

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Basic information

EntryDatabase: PDB chemical components / ID: N7N
NameName: (3~{S})-3-[[(3~{S},6~{S},10~{a}~{S})-6-(isoquinolin-1-ylcarbonylamino)-5-oxidanylidene-2,3,6,7,8,9,10,10~{a}-octahydro-1~{H}-pyrrolo[1,2-a]azocin-3-yl]carbonylamino]-4-oxidanyl-butanoic acid

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Chemical information

Composition
Formula: C25H30N4O6 / Number of atoms: 65 / Formula weight: 482.529 / Formal charge: 0
Others

5mtk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: N7N / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5MTK
History
Create componentJan 9, 2017
Initial releaseFeb 28, 2018
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 3.385OC[CH](CC(O)=O)NC(=O)[CH]1CC[CH]2CCCC[CH](NC(=O)c3nccc4ccccc34)C(=O)N12
OpenEye OEToolkits 2.0.6c1ccc2c(c1)ccnc2C(=O)NC3CCCCC4CCC(N4C3=O)C(=O)NC(CC(=O)O)CO

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SMILES CANONICAL

CACTVS 3.385OC[C@H](CC(O)=O)NC(=O)[C@@H]1CC[C@@H]2CCCC[C@H](NC(=O)c3nccc4ccccc34)C(=O)N12
OpenEye OEToolkits 2.0.6c1ccc2c(c1)ccnc2C(=O)N[C@H]3CCCC[C@H]4CC[C@H](N4C3=O)C(=O)N[C@@H](CC(=O)O)CO

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InChI

InChI 1.03InChI=1S/C25H30N4O6/c30-14-16(13-21(31)32)27-23(33)20-10-9-17-6-2-4-8-19(25(35)29(17)20)28-24(34)22-18-7-3-1-5-15(18)11-12-26-22/h1,3,5,7,11-12,16-17,19-20,30H,2,4,6,8-10,13-14H2,(H,27,33)(H,28,34)(H,31,32)/t16-,17-,19-,20-/m0/s1

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InChIKey

InChI 1.03AVBDMGZDLMBHDP-ZULIPRJHSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(3~{S})-3-[[(3~{S},6~{S},10~{a}~{S})-6-(isoquinolin-1-ylcarbonylamino)-5-oxidanylidene-2,3,6,7,8,9,10,10~{a}-octahydro-1~{H}-pyrrolo[1,2-a]azocin-3-yl]carbonylamino]-4-oxidanyl-butanoic acid

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PDB entries

Showing all 1 items

PDB-5mtk:
Crystal structure of human Caspase-1 with (3S,6S,10aS)-N-((2S,3S)-2-hydroxy-5-oxotetrahydrofuran-3-yl)-6-(isoquinoline-1-carboxamido)-5-oxodecahydropyrrolo[1,2-a]azocine-3-carboxamide (PGE-3935199)

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