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- ChemComp-B87: 4-(1-benzothiophen-2-yl)-6-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piper... -

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Basic information

EntryDatabase: PDB chemical components / ID: B87
NameName: 4-(1-benzothiophen-2-yl)-6-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]pyrimidine

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Chemical information

Composition
Formula: C22H25N5OS / Number of atoms: 54 / Formula weight: 407.532 / Formal charge: 0
Others

3ipy

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: B87 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3IPY
History
Create componentAug 19, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / 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 11.02O=C(N1CCCC1)CN5CCN(c4ncnc(c3sc2ccccc2c3)c4)CC5
CACTVS 3.352O=C(CN1CCN(CC1)c2cc(ncn2)c3sc4ccccc4c3)N5CCCC5
OpenEye OEToolkits 1.7.0c1ccc2c(c1)cc(s2)c3cc(ncn3)N4CCN(CC4)CC(=O)N5CCCC5

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SMILES CANONICAL

CACTVS 3.352O=C(CN1CCN(CC1)c2cc(ncn2)c3sc4ccccc4c3)N5CCCC5
OpenEye OEToolkits 1.7.0c1ccc2c(c1)cc(s2)c3cc(ncn3)N4CCN(CC4)CC(=O)N5CCCC5

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InChI

InChI 1.03InChI=1S/C22H25N5OS/c28-22(27-7-3-4-8-27)15-25-9-11-26(12-10-25)21-14-18(23-16-24-21)20-13-17-5-1-2-6-19(17)29-20/h1-2,5-6,13-14,16H,3-4,7-12,15H2

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InChIKey

InChI 1.03NDLZMZLRTHDNSQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 11.022-{4-[6-(1-benzothiophen-2-yl)pyrimidin-4-yl]piperazin-1-yl}-1-(pyrrolidin-1-yl)ethanone
OpenEye OEToolkits 1.6.12-[4-[6-(1-benzothiophen-2-yl)pyrimidin-4-yl]piperazin-1-yl]-1-pyrrolidin-1-yl-ethanone

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PDB entries

Showing all 1 items

PDB-3ipy:
X-Ray structure of Human Deoxycytidine Kinase in complex with an inhibitor

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