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- ChemComp-KKR: 1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-yl-thieno[3,2-d]pyrimidi... -

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Basic information

EntryDatabase: PDB chemical components / ID: KKR
NameName: 1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-yl-thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-methyl-hept-5-ene-1,4-
Synonyms: 1-[4-[[2-(1H-indazol-4-yl)-4-morpholinthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-methyl-hept-5-ene-1,4-dione

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Chemical information

Composition
Formula: C30H35N7O3S / Number of atoms: 76 / Formula weight: 573.709 / Formal charge: 0
Others

3zim

Type: non-polymer / PDB classification: HETAIN / Three letter code: KKR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3ZIM
History
Create componentJan 9, 2013
Create componentJan 16, 2013
Initial releaseFeb 8, 2013
Modify descriptorSep 5, 2014
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / PubChem / PubChem_TPharma / SureChEMBL / 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 12.01O=C(\C=C(/C)C)CCC(=O)N1CCN(CC1)Cc3sc2c(nc(nc2c3)c5cccc4nncc45)N6CCOCC6
CACTVS 3.385CC(C)=CC(=O)CCC(=O)N1CCN(CC1)Cc2sc3c(c2)nc(nc3N4CCOCC4)c5cccc6[nH]ncc56
OpenEye OEToolkits 1.9.2CC(=CC(=O)CCC(=O)N1CCN(CC1)Cc2cc3c(s2)c(nc(n3)c4cccc5c4cn[nH]5)N6CCOCC6)C

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SMILES CANONICAL

CACTVS 3.385CC(C)=CC(=O)CCC(=O)N1CCN(CC1)Cc2sc3c(c2)nc(nc3N4CCOCC4)c5cccc6[nH]ncc56
OpenEye OEToolkits 1.9.2CC(=CC(=O)CCC(=O)N1CCN(CC1)Cc2cc3c(s2)c(nc(n3)c4cccc5c4cn[nH]5)N6CCOCC6)C

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InChI

InChI 1.03InChI=1S/C30H35N7O3S/c1-20(2)16-21(38)6-7-27(39)36-10-8-35(9-11-36)19-22-17-26-28(41-22)30(37-12-14-40-15-13-37)33-29(32-26)23-4-3-5-25-24(23)18-31-34-25/h3-5,16-18H,6-15,19H2,1-2H3,(H,31,34)

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InChIKey

InChI 1.03DLNUPKDFXMWRFP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-(4-{[2-(1H-indazol-4-yl)-4-(morpholin-4-yl)thieno[3,2-d]pyrimidin-6-yl]methyl}piperazin-1-yl)-6-methylhept-5-ene-1,4-dione
OpenEye OEToolkits 1.9.21-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-yl-thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-methyl-hept-5-ene-1,4-dione

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PDB entries

Showing all 1 items

PDB-3zim:
Discovery of a potent and isoform-selective targeted covalent inhibitor of the lipid kinase PI3Kalpha

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