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- ChemComp-U01: 3-[1-(4-BROMO-PHENYL)-2-METHYL-PROPYL]-4-HYDROXY-CHROMEN-2-ONE -

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Basic information

EntryDatabase: PDB chemical components / ID: U01
NameName: 3-[1-(4-bromo-phenyl)-2-methyl-propyl]-4-hydroxy-chromen-2-one
Synonyms: PARA-BROMOPHENYL ANALOGUE OF PHEN-PROCOUMON 3-(ALPHA-ETHYLBENZYL)-4-HYDROXYCOUMARIN

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Chemical information

Composition
Formula: C19H17BrO3 / Number of atoms: 40 / Formula weight: 373.24 / Formal charge: 0
Others

1upj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: U01 / Model coordinates PDB-ID: 1UPJ
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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 10.04Brc1ccc(cc1)C(C2=C(O)c3c(OC2=O)cccc3)C(C)C
CACTVS 3.341CC(C)[CH](c1ccc(Br)cc1)C2=C(O)c3ccccc3OC2=O
OpenEye OEToolkits 1.5.0CC(C)C(c1ccc(cc1)Br)C2=C(c3ccccc3OC2=O)O

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SMILES CANONICAL

CACTVS 3.341CC(C)[C@@H](c1ccc(Br)cc1)C2=C(O)c3ccccc3OC2=O
OpenEye OEToolkits 1.5.0CC(C)[C@@H](c1ccc(cc1)Br)C2=C(c3ccccc3OC2=O)O

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InChI

InChI 1.03InChI=1S/C19H17BrO3/c1-11(2)16(12-7-9-13(20)10-8-12)17-18(21)14-5-3-4-6-15(14)23-19(17)22/h3-11,16,21H,1-2H3/t16-/m0/s1

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InChIKey

InChI 1.03KGDWLSFLMSFPSU-INIZCTEOSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-[(1S)-1-(4-bromophenyl)-2-methylpropyl]-4-hydroxy-2H-chromen-2-one
OpenEye OEToolkits 1.5.03-[(1S)-1-(4-bromophenyl)-2-methyl-propyl]-4-hydroxy-chromen-2-one

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PDB entries

Showing all 1 items

PDB-1upj:
HIV-1 PROTEASE COMPLEX WITH U095438 [3-[1-(4-BROMOPHENYL) ISOBUTYL]-4-HYDROXYCOUMARIN

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