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- ChemComp-SVE: N-(2,6-DIETHYLPHENYL)-1-METHYL-8-({4-[(1-METHYLPIPERIDIN-4-YL)CAR... -

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Basic information

EntryDatabase: PDB chemical components / ID: SVE
NameName: N-(2,6-diethylphenyl)-1-methyl-8-({4-[(1-methylpiperidin-4-yl)carbamoyl]-2-(trifluoromethoxy)phenyl}amino)-4,5-dihydro-1H-pyrazolo[4,3-H]quinazoline-3-carboxamide

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Chemical information

Composition
Formula: C35H39F3N8O3 / Number of atoms: 88 / Formula weight: 676.731 / Formal charge: 0
Others

2x9e

Type: non-polymer / PDB classification: HETAIN / Three letter code: SVE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2X9E
History
Create componentMar 17, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / GtoPharmacology / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=C(Nc1c(cccc1CC)CC)c4nn(c3c2nc(ncc2CCc34)Nc6ccc(C(=O)NC5CCN(C)CC5)cc6OC(F)(F)F)C
CACTVS 3.352CCc1cccc(CC)c1NC(=O)c2nn(C)c3c2CCc4cnc(Nc5ccc(cc5OC(F)(F)F)C(=O)NC6CCN(C)CC6)nc34
OpenEye OEToolkits 1.6.1CCc1cccc(c1NC(=O)c2c3c(n(n2)C)-c4c(cnc(n4)Nc5ccc(cc5OC(F)(F)F)C(=O)NC6CCN(CC6)C)CC3)CC

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SMILES CANONICAL

CACTVS 3.352CCc1cccc(CC)c1NC(=O)c2nn(C)c3c2CCc4cnc(Nc5ccc(cc5OC(F)(F)F)C(=O)NC6CCN(C)CC6)nc34
OpenEye OEToolkits 1.6.1CCc1cccc(c1NC(=O)c2c3c(n(n2)C)-c4c(cnc(n4)Nc5ccc(cc5OC(F)(F)F)C(=O)NC6CCN(CC6)C)CC3)CC

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InChI

InChI 1.03InChI=1S/C35H39F3N8O3/c1-5-20-8-7-9-21(6-2)28(20)42-33(48)30-25-12-10-23-19-39-34(43-29(23)31(25)46(4)44-30)41-26-13-11-22(18-27(26)49-35(36,37)38)32(47)40-24-14-16-45(3)17-15-24/h7-9,11,13,18-19,24H,5-6,10,12,14-17H2,1-4H3,(H,40,47)(H,42,48)(H,39,41,43)

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InChIKey

InChI 1.03JFOAJUGFHDCBJJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-(2,6-diethylphenyl)-1-methyl-8-({4-[(1-methylpiperidin-4-yl)carbamoyl]-2-(trifluoromethoxy)phenyl}amino)-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide
OpenEye OEToolkits 1.6.1N-(2,6-diethylphenyl)-1-methyl-8-[[4-[(1-methylpiperidin-4-yl)carbamoyl]-2-(trifluoromethoxy)phenyl]amino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide

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PDB entries

Showing all 3 items

PDB-2x9e:
HUMAN MPS1 IN COMPLEX WITH NMS-P715

PDB-5ap7:
Naturally Occurring Mutations in the MPS1 Gene Predispose Cells to Kinase Inhibitor Drug Resistance.

PDB-5ntt:
Crystal structure of human Mps1 (TTK) C604Y mutant in complex with NMS-P715

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