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- ChemComp-C5N: ~{N}-(2,6-diethylphenyl)-8-[[2-methoxy-4-(4-methylpiperazin-1-yl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: C5N
NameName: ~{N}-(2,6-diethylphenyl)-8-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino]-1-methyl-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxamide

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Chemical information

Composition
Formula: C33H40N8O2 / Number of atoms: 83 / Formula weight: 580.723 / Formal charge: 0
Others

5mrb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: C5N / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5MRB
History
Create componentDec 22, 2016
Initial releaseJul 26, 2017
External linksUniChem / ChemSpider / ChEMBL / PubChem / PubChem_TPharma / 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 3.385CCc1cccc(CC)c1NC(=O)c2nn(C)c3c2CCc4cnc(Nc5ccc(cc5OC)N6CCN(C)CC6)nc34
OpenEye OEToolkits 2.0.6CCc1cccc(c1NC(=O)c2c3c(n(n2)C)-c4c(cnc(n4)Nc5ccc(cc5OC)N6CCN(CC6)C)CC3)CC

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SMILES CANONICAL

CACTVS 3.385CCc1cccc(CC)c1NC(=O)c2nn(C)c3c2CCc4cnc(Nc5ccc(cc5OC)N6CCN(C)CC6)nc34
OpenEye OEToolkits 2.0.6CCc1cccc(c1NC(=O)c2c3c(n(n2)C)-c4c(cnc(n4)Nc5ccc(cc5OC)N6CCN(CC6)C)CC3)CC

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InChI

InChI 1.03InChI=1S/C33H40N8O2/c1-6-21-9-8-10-22(7-2)28(21)36-32(42)30-25-13-11-23-20-34-33(37-29(23)31(25)40(4)38-30)35-26-14-12-24(19-27(26)43-5)41-17-15-39(3)16-18-41/h8-10,12,14,19-20H,6-7,11,13,15-18H2,1-5H3,(H,36,42)(H,34,35,37)

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InChIKey

InChI 1.03DHKBTAOKHPQHKT-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6~{N}-(2,6-diethylphenyl)-8-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino]-1-methyl-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxamide

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PDB entries

Showing all 2 items

PDB-5mrb:
Crystal structure of human Mps1 (TTK) in complex with Cpd-5

PDB-5o91:
Crystal structure of human Mps1 (TTK) C604W mutant in complex with Cpd-5

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