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- ChemComp-XNV: ethyl (4R)-4-({(2S)-2-[3-{[(5-methyl-1,2-oxazol-3-yl)carbonyl]ami... -

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Basic information

EntryDatabase: PDB chemical components / ID: XNV
NameName: ethyl (4R)-4-({(2S)-2-[3-{[(5-methyl-1,2-oxazol-3-yl)carbonyl]amino}-2-oxopyridin-1(2H)-yl]pent-4-ynoyl}amino)-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate
Synonyms: AG7404, bound form

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Chemical information

Composition
Formula: C26H31N5O7 / Number of atoms: 69 / Formula weight: 525.554 / Formal charge: 0
Others

3q3y

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: XNV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3Q3Y
History
Create componentJan 14, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsAug 29, 2011
Modify synonymsMar 13, 2021
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 12.01O=C(NC1=CC=CN(C1=O)C(C(=O)NC(CC2C(=O)NCC2)CCC(=O)OCC)CC#C)c3noc(c3)C
CACTVS 3.370CCOC(=O)CC[CH](C[CH]1CCNC1=O)NC(=O)[CH](CC#C)N2C=CC=C(NC(=O)c3cc(C)on3)C2=O
OpenEye OEToolkits 1.7.2CCOC(=O)CCC(CC1CCNC1=O)NC(=O)C(CC#C)N2C=CC=C(C2=O)NC(=O)c3cc(on3)C

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SMILES CANONICAL

CACTVS 3.370CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC#C)N2C=CC=C(NC(=O)c3cc(C)on3)C2=O
OpenEye OEToolkits 1.7.2CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC#C)N2C=CC=C(C2=O)NC(=O)c3cc(on3)C

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InChI

InChI 1.03InChI=1S/C26H31N5O7/c1-4-7-21(31-13-6-8-19(26(31)36)29-24(34)20-14-16(3)38-30-20)25(35)28-18(9-10-22(32)37-5-2)15-17-11-12-27-23(17)33/h1,6,8,13-14,17-18,21H,5,7,9-12,15H2,2-3H3,(H,27,33)(H,28,35)(H,29,34)/t17-,18+,21-/m0/s1

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InChIKey

InChI 1.03WVFVHUYBPRBKRA-UEXGIBASSA-N

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SYSTEMATIC NAME

ACDLabs 12.01ethyl (4R)-4-({(2S)-2-[3-{[(5-methyl-1,2-oxazol-3-yl)carbonyl]amino}-2-oxopyridin-1(2H)-yl]pent-4-ynoyl}amino)-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate
OpenEye OEToolkits 1.7.2ethyl (4R)-4-[[(2S)-2-[3-[(5-methyl-1,2-oxazol-3-yl)carbonylamino]-2-oxidanylidene-pyridin-1-yl]pent-4-ynoyl]amino]-5-[(3S)-2-oxidanylidenepyrrolidin-3-yl]pentanoate

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PDB entries

Showing all 5 items

PDB-3q3y:
Complex structure of HEVB EV93 main protease 3C with Compound 1 (AG7404)

PDB-7zqv:
Structure of the SARS-CoV-2 main protease in complex with AG7404

PDB-7zqw:
Structure of the SARS-CoV-1 main protease in complex with AG7404

PDB-8w3m:
Crystal Structure of Enterovirus 68 3C Protease with AG7404 at 1.97 Angstroms

PDB-9lgp:
Crystal structure of the HRV B14 3C protease in complex with AG7404

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