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- ChemComp-C5Z: methyl 2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,... -

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Basic information

EntryDatabase: PDB chemical components / ID: C5Z
NameName: methyl 2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-2~{H}-indazol-6-yl]pyridine-3-carboxylate

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Chemical information

Composition
Formula: C26H30N6O4 / Number of atoms: 66 / Formula weight: 490.554 / Formal charge: 0
Others

6ez6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: C5Z / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6EZ6
History
Create componentNov 14, 2017
Initial releaseDec 27, 2017
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385COC(=O)c1cc(cnc1OC)c2cc3n[nH]cc3c(c2)c4oc(CN5CCN(CC5)C(C)C)cn4
OpenEye OEToolkits 2.0.6CC(C)N1CCN(CC1)Cc2cnc(o2)c3cc(cc4c3c[nH]n4)c5cc(c(nc5)OC)C(=O)OC

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SMILES CANONICAL

CACTVS 3.385COC(=O)c1cc(cnc1OC)c2cc3n[nH]cc3c(c2)c4oc(CN5CCN(CC5)C(C)C)cn4
OpenEye OEToolkits 2.0.6CC(C)N1CCN(CC1)Cc2cnc(o2)c3cc(cc4c3c[nH]n4)c5cc(c(nc5)OC)C(=O)OC

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InChI

InChI 1.03InChI=1S/C26H30N6O4/c1-16(2)32-7-5-31(6-8-32)15-19-13-28-25(36-19)20-9-17(11-23-22(20)14-29-30-23)18-10-21(26(33)35-4)24(34-3)27-12-18/h9-14,16H,5-8,15H2,1-4H3,(H,29,30)

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InChIKey

InChI 1.03RKURWVGLSOZAMD-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6methyl 2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-2~{H}-indazol-6-yl]pyridine-3-carboxylate

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PDB entries

Showing all 1 items

PDB-6ez6:
PI3 kinase delta in complex with Methyl 5-(4-(5-((4-isopropylpiperazin-1-yl)methyl)oxazol-2-yl)-1H-indazol-6-yl)-2-methoxynicotinate

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