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- ChemComp-9JO: N-{trans-4-[3-(2-chlorophenyl)-7-{[3-methyl-4-(4-methylpiperazin-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9JO
NameName: N-{trans-4-[3-(2-chlorophenyl)-7-{[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]amino}-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1(2H)-yl]cyclohexyl}propanamide

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Chemical information

Composition
Formula: C33H41ClN8O2 / Number of atoms: 85 / Formula weight: 617.184 / Formal charge: 0
Others

5zto

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9JO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5ZTO
History
Create componentMay 11, 2018
Initial releaseJun 12, 2019
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

ACDLabs 12.01c12nc(ncc1CN(C(N2C3CCC(CC3)NC(CC)=O)=O)c4ccccc4Cl)Nc5ccc(c(C)c5)N6CCN(C)CC6
CACTVS 3.385CCC(=O)N[CH]1CC[CH](CC1)N2C(=O)N(Cc3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc23)c6ccccc6Cl
OpenEye OEToolkits 2.0.6CCC(=O)NC1CCC(CC1)N2c3c(cnc(n3)Nc4ccc(c(c4)C)N5CCN(CC5)C)CN(C2=O)c6ccccc6Cl

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SMILES CANONICAL

CACTVS 3.385CCC(=O)N[C@@H]1CC[C@H](CC1)N2C(=O)N(Cc3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc23)c6ccccc6Cl
OpenEye OEToolkits 2.0.6CCC(=O)NC1CCC(CC1)N2c3c(cnc(n3)Nc4ccc(c(c4)C)N5CCN(CC5)C)CN(C2=O)c6ccccc6Cl

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InChI

InChI 1.03InChI=1S/C33H41ClN8O2/c1-4-30(43)36-24-9-12-26(13-10-24)42-31-23(21-41(33(42)44)29-8-6-5-7-27(29)34)20-35-32(38-31)37-25-11-14-28(22(2)19-25)40-17-15-39(3)16-18-40/h5-8,11,14,19-20,24,26H,4,9-10,12-13,15-18,21H2,1-3H3,(H,36,43)(H,35,37,38)/t24-,26-

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InChIKey

InChI 1.03WVLWGBZNXIVAKC-YOCNBXQISA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{trans-4-[3-(2-chlorophenyl)-7-{[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]amino}-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1(2H)-yl]cyclohexyl}propanamide
OpenEye OEToolkits 2.0.6~{N}-[4-[3-(2-chlorophenyl)-7-[[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]amino]-2-oxidanylidene-4~{H}-pyrimido[4,5-d]pyrimidin-1-yl]cyclohexyl]propanamide

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PDB entries

Showing all 2 items

PDB-5zto:
Crystal structure of EGFR 696-1022 T790M/C797S in complex with D3003

PDB-6jrx:
EGFR T790M/C797S in complex with compound 6i

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