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- ChemComp-9IN: N-(3-FUROYL)-D-VALYL-L-VALYL-N~1~-((1R,2Z)-4-ETHOXY-4-OXO-1-{[(3S... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9IN
NameName: N-(3-furoyl)-D-valyl-L-valyl-N~1~-((1R,2Z)-4-ethoxy-4-oxo-1-{[(3S)-2-oxopyrrolidin-3-yl]methyl}but-2-enyl)-D-leucinamide
Synonyms: (E)-(4S,6S)-6-((S)-2-{(S)-2-[(FURAN-2-CARBONYL)-AMINO]-3-METHYL-BUTYRYLAMINO}-3-METHYL-BUTYRYLAMINO)-8-METHYL-5-OXO-4-((R)-2-OXO-PYRROLIDIN-3-YLMETHYL)-NON-2-ENOIC ACID ETHYL ESTER

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Chemical information

Composition
Formula: C32H49N5O8 / Number of atoms: 94 / Formula weight: 631.76 / Formal charge: 0
Others

2amd

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9IN / Model coordinates PDB-ID: 2AMD
History
Create componentAug 22, 2005
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / BindingDB / DrugBank / PubChem / ZINC / 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)NC(C(=O)NC(C(=O)NC(\C=C\C(=O)OCC)CC1C(=O)NCC1)CC(C)C)C(C)C)C(C)C)c2ccoc2
CACTVS 3.341CCOC(=O)C=C[CH](C[CH]1CCNC1=O)NC(=O)[CH](CC(C)C)NC(=O)[CH](NC(=O)[CH](NC(=O)c2cocc2)C(C)C)C(C)C
OpenEye OEToolkits 1.5.0CCOC(=O)C=CC(CC1CCNC1=O)NC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)c2ccoc2

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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)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)c2cocc2)C(C)C)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)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)c2ccoc2

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InChI

InChI 1.03InChI=1S/C32H49N5O8/c1-8-45-25(38)10-9-23(16-21-11-13-33-28(21)39)34-30(41)24(15-18(2)3)35-31(42)26(19(4)5)37-32(43)27(20(6)7)36-29(40)22-12-14-44-17-22/h9-10,12,14,17-21,23-24,26-27H,8,11,13,15-16H2,1-7H3,(H,33,39)(H,34,41)(H,35,42)(H,36,40)(H,37,43)/b10-9+/t21-,23+,24-,26-,27-/m0/s1

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InChIKey

InChI 1.03JQGYBVLTABWBOF-VTQXMFKGSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-(furan-3-ylcarbonyl)-L-valyl-L-valyl-N-[(1S,2E)-4-ethoxy-4-oxo-1-{[(3S)-2-oxopyrrolidin-3-yl]methyl}but-2-en-1-yl]-L-leucinamide
OpenEye OEToolkits 1.5.0ethyl (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-(furan-3-ylcarbonylamino)-3-methyl-butanoyl]amino]-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

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PDB entries

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PDB-2amd:
Crystal Structure Of SARS_CoV Mpro in Complex with an Inhibitor N9

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