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- ChemComp-K3R: ~{N}-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-6-[7-(3-pyrrolidin-... -

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Basic information

EntryDatabase: PDB chemical components / ID: K3R
NameName: ~{N}-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-6-[7-(3-pyrrolidin-1-ylpropoxy)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine
Synonyms: [4-(1-Methyl-1H-pyrazol-4-yl)-benzyl]-{6-[7-(3-pyrrolidin-1-yl-propoxy)-imidazo[1,2-a]pyridin-3-yl]-pyrimidin-4-yl}-amine

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Chemical information

Composition
Formula: C29H32N8O / Number of atoms: 70 / Formula weight: 508.617 / Formal charge: 0
Others

7zw8

Type: non-polymer / PDB classification: HETAIN / Three letter code: K3R / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7ZW8
History
Create componentMay 19, 2022
Modify descriptorAug 22, 2022
Initial releaseFeb 22, 2023
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

CACTVS 3.385Cn1cc(cn1)c2ccc(CNc3cc(ncn3)c4cnc5cc(OCCCN6CCCC6)ccn45)cc2
OpenEye OEToolkits 2.0.7Cn1cc(cn1)c2ccc(cc2)CNc3cc(ncn3)c4cnc5n4ccc(c5)OCCCN6CCCC6

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SMILES CANONICAL

CACTVS 3.385Cn1cc(cn1)c2ccc(CNc3cc(ncn3)c4cnc5cc(OCCCN6CCCC6)ccn45)cc2
OpenEye OEToolkits 2.0.7Cn1cc(cn1)c2ccc(cc2)CNc3cc(ncn3)c4cnc5n4ccc(c5)OCCCN6CCCC6

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InChI

InChI 1.06InChI=1S/C29H32N8O/c1-35-20-24(18-34-35)23-7-5-22(6-8-23)17-30-28-16-26(32-21-33-28)27-19-31-29-15-25(9-13-37(27)29)38-14-4-12-36-10-2-3-11-36/h5-9,13,15-16,18-21H,2-4,10-12,14,17H2,1H3,(H,30,32,33)

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InChIKey

InChI 1.06LVMAULGVWBINFP-UHFFFAOYSA-N

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PDB entries

Showing all 2 items

PDB-7zw8:
Identification of M4205 a highly selective inhibitor of cKIT mutations for unresectable metastatic or recurrent GIST

PDB-8s1b:
c-KIT kinase domain in complex with IDRX-42 via soaking

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