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- ChemComp-WUL: 8-BROMANYL-2-[[(3S)-3-OXIDANYLPYRROLIDIN-1-YL]METHYL]-3H-[1]BENZO... -

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Basic information

EntryDatabase: PDB chemical components / ID: WUL
NameName: 8-bromanyl-2-[[(3S)-3-oxidanylpyrrolidin-1-yl]methyl]-3H-[1]benzofuro[3,2-D]pyrimidin-4-one
Synonyms: (S)-8-BROMO-2-((3-HYDROXYPYRROLIDIN-1-YL)METHYL)

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Chemical information

Composition
Formula: C15H14BrN3O3 / Number of atoms: 36 / Formula weight: 364.194 / Formal charge: 0
Others

4anm

Type: non-polymer / Three letter code: WUL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ANM
History
Create componentMar 20, 2012
Modify descriptorSep 5, 2014
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 12.01Brc4cc3c(oc1c3N=C(NC1=O)CN2CCC(O)C2)cc4
CACTVS 3.385O[CH]1CCN(C1)CC2=Nc3c(oc4ccc(Br)cc34)C(=O)N2
OpenEye OEToolkits 1.9.2c1cc2c(cc1Br)c3c(o2)C(=O)NC(=N3)CN4CCC(C4)O

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SMILES CANONICAL

CACTVS 3.385O[C@H]1CCN(C1)CC2=Nc3c(oc4ccc(Br)cc34)C(=O)N2
OpenEye OEToolkits 1.9.2c1cc2c(cc1Br)c3c(o2)C(=O)NC(=N3)CN4CC[C@@H](C4)O

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InChI

InChI 1.03InChI=1S/C15H14BrN3O3/c16-8-1-2-11-10(5-8)13-14(22-11)15(21)18-12(17-13)7-19-4-3-9(20)6-19/h1-2,5,9,20H,3-4,6-7H2,(H,17,18,21)/t9-/m0/s1

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InChIKey

InChI 1.03FRRLLRQAGKSVMU-VIFPVBQESA-N

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SYSTEMATIC NAME

ACDLabs 12.018-bromo-2-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}[1]benzofuro[3,2-d]pyrimidin-4(3H)-one
OpenEye OEToolkits 1.9.28-bromanyl-2-[[(3S)-3-oxidanylpyrrolidin-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one

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PDB entries

Showing all 1 items

PDB-4anm:
Complex of CK2 with a CDC7 inhibitor

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