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- ChemComp-R6K: 2-azanyl-~{N}-[(1~{S},2~{S})-2-[[4-[4-[(4-methylpiperazin-1-yl)me... -

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Basic information

EntryDatabase: PDB chemical components / ID: R6K
NameName: 2-azanyl-~{N}-[(1~{S},2~{S})-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide

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Chemical information

Composition
Formula: C34H41N7O2 / Number of atoms: 84 / Formula weight: 579.735 / Formal charge: 0
Others

7aaz

Type: non-polymer / PDB classification: HETAIN / Three letter code: R6K / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7AAZ
History
Create componentSep 7, 2020
Initial releaseNov 4, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / 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 3.385CN1CCN(CC1)Cc2ccc(cc2)c3ccc(CO[CH]4CCC[CH]4NC(=O)c5cc(cnc5N)c6cnn(C)c6)cc3
OpenEye OEToolkits 2.0.7Cn1cc(cn1)c2cc(c(nc2)N)C(=O)NC3CCCC3OCc4ccc(cc4)c5ccc(cc5)CN6CCN(CC6)C

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SMILES CANONICAL

CACTVS 3.385CN1CCN(CC1)Cc2ccc(cc2)c3ccc(CO[C@H]4CCC[C@@H]4NC(=O)c5cc(cnc5N)c6cnn(C)c6)cc3
OpenEye OEToolkits 2.0.7Cn1cc(cn1)c2cc(c(nc2)N)C(=O)N[C@H]3CCC[C@@H]3OCc4ccc(cc4)c5ccc(cc5)CN6CCN(CC6)C

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InChI

InChI 1.03InChI=1S/C34H41N7O2/c1-39-14-16-41(17-15-39)21-24-6-10-26(11-7-24)27-12-8-25(9-13-27)23-43-32-5-3-4-31(32)38-34(42)30-18-28(19-36-33(30)35)29-20-37-40(2)22-29/h6-13,18-20,22,31-32H,3-5,14-17,21,23H2,1-2H3,(H2,35,36)(H,38,42)/t31-,32-/m0/s1

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InChIKey

InChI 1.03GTVWQFJFCAUNFY-ACHIHNKUSA-N

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PDB entries

Showing all 1 items

PDB-7aaz:
Crystal structure of MerTK in complex with a type 1.5 aminopyridine inhibitor

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