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- ChemComp-BRZ: 6-(1,1-DIMETHYLALLYL)-2-(1-HYDROXY-1-METHYLETHYL)-2,3-DIHYDRO-7H-... -

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Basic information

EntryDatabase: PDB chemical components / ID: BRZ
NameName: 6-(1,1-dimethylallyl)-2-(1-hydroxy-1-methylethyl)-2,3-dihydro-7H-furo[3,2-G]chromen-7-one

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Chemical information

Composition
Formula: C19H22O4 / Number of atoms: 45 / Formula weight: 314.376 / Formal charge: 0
Others

1k3t

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BRZ / Model coordinates PDB-ID: 1K3T
History
Create componentOct 16, 2001
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / NMRShiftDB / Nikkaji / 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=C3Oc2cc1OC(Cc1cc2C=C3C(\C=C)(C)C)C(O)(C)C
CACTVS 3.341CC(C)(O)[CH]1Cc2cc3C=C(C(=O)Oc3cc2O1)C(C)(C)C=C
OpenEye OEToolkits 1.5.0CC(C)(C=C)C1=Cc2cc3c(cc2OC1=O)OC(C3)C(C)(C)O

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SMILES CANONICAL

CACTVS 3.341CC(C)(O)[C@@H]1Cc2cc3C=C(C(=O)Oc3cc2O1)C(C)(C)C=C
OpenEye OEToolkits 1.5.0CC(C)(C=C)C1=Cc2cc3c(cc2OC1=O)O[C@@H](C3)C(C)(C)O

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InChI

InChI 1.03InChI=1S/C19H22O4/c1-6-18(2,3)13-8-11-7-12-9-16(19(4,5)21)22-14(12)10-15(11)23-17(13)20/h6-8,10,16,21H,1,9H2,2-5H3/t16-/m0/s1

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InChIKey

InChI 1.03JCDLLLXYAICSQV-INIZCTEOSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S)-6-(1,1-dimethylprop-2-en-1-yl)-2-(1-hydroxy-1-methylethyl)-2,3-dihydro-7H-furo[3,2-g]chromen-7-one
OpenEye OEToolkits 1.5.0(2S)-2-(2-hydroxypropan-2-yl)-6-(2-methylbut-3-en-2-yl)-2,3-dihydropyrano[5,6-f][1]benzoxol-7-one

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PDB entries

Showing all 1 items

PDB-1k3t:
Structure of Glycosomal Glyceraldehyde-3-Phosphate Dehydrogenase from Trypanosoma cruzi Complexed with Chalepin, a Coumarin Derivative Inhibitor

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