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- ChemComp-BIT: (-)-1-PHENYL-1,2,3,4-TETRAHYDRO-4-HYDROXYPYRROLO[2,3-B]-7-METHYLQ... -

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Basic information

EntryDatabase: PDB chemical components / ID: BIT
NameName: (-)-1-phenyl-1,2,3,4-tetrahydro-4-hydroxypyrrolo[2,3-B]-7-methylquinolin-4-one
Synonyms: (S)-BLEBBISTATIN; (3AS)-3A-HYDROXY-6-METHYL-1-PHENYL-3,3A-DIHYDRO-1H-PYRROLO[2,3-B]QUINOLIN-4(2H)-ONE

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Chemical information

Composition
Formula: C18H16N2O2 / Number of atoms: 38 / Formula weight: 292.332 / Formal charge: 0
Others

1yv3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BIT / Model coordinates PDB-ID: 1YV3
History
Create componentFeb 25, 2005
Modify descriptorJun 4, 2011
Modify synonymsMay 26, 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 10.04O=C2c4c(N=C3N(c1ccccc1)CCC23O)ccc(c4)C
CACTVS 3.341Cc1ccc2N=C3N(CC[C]3(O)C(=O)c2c1)c4ccccc4
OpenEye OEToolkits 1.5.0Cc1ccc2c(c1)C(=O)C3(CCN(C3=N2)c4ccccc4)O

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SMILES CANONICAL

CACTVS 3.341Cc1ccc2N=C3N(CC[C@@]3(O)C(=O)c2c1)c4ccccc4
OpenEye OEToolkits 1.5.0Cc1ccc2c(c1)C(=O)[C@@]3(CCN(C3=N2)c4ccccc4)O

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InChI

InChI 1.03InChI=1S/C18H16N2O2/c1-12-7-8-15-14(11-12)16(21)18(22)9-10-20(17(18)19-15)13-5-3-2-4-6-13/h2-8,11,22H,9-10H2,1H3/t18-/m1/s1

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InChIKey

InChI 1.03LZAXPYOBKSJSEX-GOSISDBHSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3aS)-3a-hydroxy-6-methyl-1-phenyl-1,2,3,3a-tetrahydro-4H-pyrrolo[2,3-b]quinolin-4-one
OpenEye OEToolkits 1.5.0(3aS)-3a-hydroxy-6-methyl-1-phenyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one

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PDB entries

Showing all 5 items

PDB-1yv3:
The structural basis of blebbistatin inhibition and specificity for myosin II

PDB-3mjx:
Crystal structure of myosin-2 motor domain in complex with ADP-Metavanadate and blebbistatin

PDB-3myh:
Insights into the Importance of Hydrogen Bonding in the Gamma-Phosphate Binding Pocket of Myosin: Structural and Functional Studies of Ser236

PDB-3myk:
Insights into the Importance of Hydrogen Bonding in the Gamma-Phosphate Binding Pocket of Myosin: Structural and Functional Studies of Ser236

PDB-6z7u:
Myosin-II motor domain complexed with blebbistatin in a new ADP-release conformation

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