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- ChemComp-MVE: cyclopropyl-[4-[6-[5-(4-ethoxy-1-propan-2-yl-piperidin-4-yl)pyrid... -

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Basic information

EntryDatabase: PDB chemical components / ID: MVE
NameName: cyclopropyl-[4-[6-[5-(4-ethoxy-1-propan-2-yl-piperidin-4-yl)pyridin-2-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone

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Chemical information

Composition
Formula: C30H40N6O2 / Number of atoms: 78 / Formula weight: 516.678 / Formal charge: 0
Others

6t8n

Type: non-polymer / PDB classification: HETAIN / Three letter code: MVE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6T8N
History
Create componentOct 24, 2019
Initial releaseNov 27, 2019
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CCOC1(CCN(CC1)C(C)C)c2ccc(nc2)c3cn4nccc(N5CCN(CC5)C(=O)C6CC6)c4c3
OpenEye OEToolkits 2.0.7CCOC1(CCN(CC1)C(C)C)c2ccc(nc2)c3cc4c(ccnn4c3)N5CCN(CC5)C(=O)C6CC6

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SMILES CANONICAL

CACTVS 3.385CCOC1(CCN(CC1)C(C)C)c2ccc(nc2)c3cn4nccc(N5CCN(CC5)C(=O)C6CC6)c4c3
OpenEye OEToolkits 2.0.7CCOC1(CCN(CC1)C(C)C)c2ccc(nc2)c3cc4c(ccnn4c3)N5CCN(CC5)C(=O)C6CC6

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InChI

InChI 1.03InChI=1S/C30H40N6O2/c1-4-38-30(10-13-33(14-11-30)22(2)3)25-7-8-26(31-20-25)24-19-28-27(9-12-32-36(28)21-24)34-15-17-35(18-16-34)29(37)23-5-6-23/h7-9,12,19-23H,4-6,10-11,13-18H2,1-3H3

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InChIKey

InChI 1.03JQUZALVIPZBANO-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6t8n:
Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K3007

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