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- ChemComp-CY6: N-((3S,6R)-6-((S,E)-4-ETHOXYCARBONYL-1-((S)-2-OXOPYRROLIDIN-3-YL)... -

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Basic information

EntryDatabase: PDB chemical components / ID: CY6
NameName: N-((3S,6R)-6-((S,E)-4-ethoxycarbonyl-1-((S)-2-oxopyrrolidin-3-yl)but-3-en-2-ylcarbamoyl)-2,9-dimethyl-4-oxodec-8-en-3-yl)-5-methylisoxazole-3-carboxamide

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Chemical information

Composition
Formula: C29H42N4O7 / Number of atoms: 82 / Formula weight: 558.666 / Formal charge: 0
Others

2alv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CY6 / Model coordinates PDB-ID: 2ALV
History
Create componentSep 14, 2005
Modify descriptorJun 4, 2011
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

ACDLabs 10.04O=C(NC(C(=O)CC(C(=O)NC(\C=C\C(=O)OCC)CC1C(=O)NCC1)C\C=C(/C)C)C(C)C)c2noc(c2)C
CACTVS 3.341CCOC(=O)C=C[CH](C[CH]1CCNC1=O)NC(=O)[CH](CC=C(C)C)CC(=O)[CH](NC(=O)c2cc(C)on2)C(C)C
OpenEye OEToolkits 1.5.0CCOC(=O)C=CC(CC1CCNC1=O)NC(=O)C(CC=C(C)C)CC(=O)C(C(C)C)NC(=O)c2cc(on2)C

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SMILES CANONICAL

CACTVS 3.341CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC=C(C)C)CC(=O)[C@@H](NC(=O)c2cc(C)on2)C(C)C
OpenEye OEToolkits 1.5.0CCOC(=O)\C=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC=C(C)C)CC(=O)[C@H](C(C)C)NC(=O)c2cc(on2)C

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InChI

InChI 1.03InChI=1S/C29H42N4O7/c1-7-39-25(35)11-10-22(15-21-12-13-30-27(21)36)31-28(37)20(9-8-17(2)3)16-24(34)26(18(4)5)32-29(38)23-14-19(6)40-33-23/h8,10-11,14,18,20-22,26H,7,9,12-13,15-16H2,1-6H3,(H,30,36)(H,31,37)(H,32,38)/b11-10+/t20-,21+,22-,26+/m1/s1

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InChIKey

InChI 1.03CSNQHKJCKPMZCY-YFUAOJPXSA-N

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SYSTEMATIC NAME

ACDLabs 10.04ethyl (2E,4S)-4-{[(2R,5S)-6-methyl-2-(3-methylbut-2-en-1-yl)-5-{[(5-methylisoxazol-3-yl)carbonyl]amino}-4-oxoheptanoyl]amino}-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
OpenEye OEToolkits 1.5.0ethyl (E,4S)-4-[[(2R,5S)-6-methyl-2-(3-methylbut-2-enyl)-5-[(5-methyl-1,2-oxazol-3-yl)carbonylamino]-4-oxo-heptanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

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PDB entries

Showing all 1 items

PDB-2alv:
X-ray structural analysis of SARS coronavirus 3CL proteinase in complex with designed anti-viral inhibitors

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