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- ChemComp-U04: ({3-[1-(4-HYDROXY-2-OXO-2H-CHROMEN-3-YL)-PROPYL]-PHENYLCARBAMOYL}... -

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Basic information

EntryDatabase: PDB chemical components / ID: U04
NameName: ({3-[1-(4-hydroxy-2-oxo-2H-chromen-3-yl)-propyl]-phenylcarbamoyl}-methyl)-carbamic acid tert-butyl ester
Synonyms: U097410

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Chemical information

Composition
Formula: C25H28N2O6 / Number of atoms: 61 / Formula weight: 452.5 / Formal charge: 0
Others

4upj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: U04 / Model coordinates PDB-ID: 4UPJ
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 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 10.04O=C(OC(C)(C)C)NCC(=O)Nc1cccc(c1)C(C2=C(O)c3c(OC2=O)cccc3)CC
CACTVS 3.341CC[CH](c1cccc(NC(=O)CNC(=O)OC(C)(C)C)c1)C2=C(O)c3ccccc3OC2=O
OpenEye OEToolkits 1.5.0CCC(c1cccc(c1)NC(=O)CNC(=O)OC(C)(C)C)C2=C(c3ccccc3OC2=O)O

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SMILES CANONICAL

CACTVS 3.341CC[C@@H](c1cccc(NC(=O)CNC(=O)OC(C)(C)C)c1)C2=C(O)c3ccccc3OC2=O
OpenEye OEToolkits 1.5.0CC[C@@H](c1cccc(c1)NC(=O)CNC(=O)OC(C)(C)C)C2=C(c3ccccc3OC2=O)O

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InChI

InChI 1.03InChI=1S/C25H28N2O6/c1-5-17(21-22(29)18-11-6-7-12-19(18)32-23(21)30)15-9-8-10-16(13-15)27-20(28)14-26-24(31)33-25(2,3)4/h6-13,17,29H,5,14H2,1-4H3,(H,26,31)(H,27,28)/t17-/m0/s1

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InChIKey

InChI 1.03QUQQVMVIWCUYFV-KRWDZBQOSA-N

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SYSTEMATIC NAME

ACDLabs 10.04tert-butyl [2-({3-[(1S)-1-(4-hydroxy-2-oxo-2H-chromen-3-yl)propyl]phenyl}amino)-2-oxoethyl]carbamate
OpenEye OEToolkits 1.5.0tert-butyl N-[2-[[3-[(1S)-1-(4-hydroxy-2-oxo-chromen-3-yl)propyl]phenyl]amino]-2-oxo-ethyl]carbamate

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PDB entries

Showing all 1 items

PDB-4upj:
HUMAN IMMUNODEFICIENCY VIRUS TYPE 2 PROTEASE MUTANT WITH LYS 57 REPLACED BY LEU (K57L) COMPLEX WITH U097410 [4-HYDROXY-3-[1-[3-[[[[(TERT-BUTYLOXYCARBONYL) AMINOMETHYL]CARBONYL]AMINO]PHENYL]PROPYL]COUMARIN

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