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- ChemComp-4MH: 2-(butylamino)-4-[(trans-4-hydroxycyclohexyl)amino]-N-(4-sulfamoy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4MH
NameName: 2-(butylamino)-4-[(trans-4-hydroxycyclohexyl)amino]-N-(4-sulfamoylbenzyl)pyrimidine-5-carboxamide

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Chemical information

Composition
Formula: C22H32N6O4S / Number of atoms: 65 / Formula weight: 476.592 / Formal charge: 0
Others

4mha

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4MH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4MHA
History
Create componentSep 10, 2013
Initial releaseMay 21, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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

ACDLabs 12.01O=S(=O)(N)c1ccc(cc1)CNC(=O)c2cnc(nc2NC3CCC(O)CC3)NCCCC
CACTVS 3.385CCCCNc1ncc(C(=O)NCc2ccc(cc2)[S](N)(=O)=O)c(N[CH]3CC[CH](O)CC3)n1
OpenEye OEToolkits 1.7.6CCCCNc1ncc(c(n1)NC2CCC(CC2)O)C(=O)NCc3ccc(cc3)S(=O)(=O)N

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SMILES CANONICAL

CACTVS 3.385CCCCNc1ncc(C(=O)NCc2ccc(cc2)[S](N)(=O)=O)c(N[C@@H]3CC[C@@H](O)CC3)n1
OpenEye OEToolkits 1.7.6CCCCNc1ncc(c(n1)NC2CCC(CC2)O)C(=O)NCc3ccc(cc3)S(=O)(=O)N

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InChI

InChI 1.03InChI=1S/C22H32N6O4S/c1-2-3-12-24-22-26-14-19(20(28-22)27-16-6-8-17(29)9-7-16)21(30)25-13-15-4-10-18(11-5-15)33(23,31)32/h4-5,10-11,14,16-17,29H,2-3,6-9,12-13H2,1H3,(H,25,30)(H2,23,31,32)(H2,24,26,27,28)/t16-,17-

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InChIKey

InChI 1.03CQFHCAGCNILQLR-QAQDUYKDSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-(butylamino)-4-[(trans-4-hydroxycyclohexyl)amino]-N-(4-sulfamoylbenzyl)pyrimidine-5-carboxamide
OpenEye OEToolkits 1.7.62-(butylamino)-4-[(4-oxidanylcyclohexyl)amino]-N-[(4-sulfamoylphenyl)methyl]pyrimidine-5-carboxamide

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PDB entries

Showing all 1 items

PDB-4mha:
Crystal structure of the catalytic domain of the proto-oncogene tyrosine-protein kinase MER in complex with inhibitor UNC1817

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