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- ChemComp-3SM: 2-methoxy-N-({6-[1-methyl-4-(methylamino)-1,6-dihydroimidazo[4,5-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3SM
NameName: 2-methoxy-N-({6-[1-methyl-4-(methylamino)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridin-7-yl]pyridin-2-yl}methyl)acetamide

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Chemical information

Composition
Formula: C19H21N7O2 / Number of atoms: 49 / Formula weight: 379.416 / Formal charge: 0
Others

4wov

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3SM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4WOV
History
Create componentOct 17, 2014
Initial releaseMar 18, 2015
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / 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 12.01O=C(NCc4nc(c3nc2nc(c1ncn(c1c2c3)C)NC)ccc4)COC
CACTVS 3.385CNc1nc2[nH]c(cc2c3n(C)cnc13)c4cccc(CNC(=O)COC)n4
OpenEye OEToolkits 1.9.2CNc1c2c(c3cc([nH]c3n1)c4cccc(n4)CNC(=O)COC)n(cn2)C

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SMILES CANONICAL

CACTVS 3.385CNc1nc2[nH]c(cc2c3n(C)cnc13)c4cccc(CNC(=O)COC)n4
OpenEye OEToolkits 1.9.2CNc1c2c(c3cc([nH]c3n1)c4cccc(n4)CNC(=O)COC)n(cn2)C

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InChI

InChI 1.03InChI=1S/C19H21N7O2/c1-20-19-16-17(26(2)10-22-16)12-7-14(24-18(12)25-19)13-6-4-5-11(23-13)8-21-15(27)9-28-3/h4-7,10H,8-9H2,1-3H3,(H,21,27)(H2,20,24,25)

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InChIKey

InChI 1.03ULTCRVJUAZCGPP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-methoxy-N-({6-[1-methyl-4-(methylamino)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridin-7-yl]pyridin-2-yl}methyl)acetamide

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PDB entries

Showing all 1 items

PDB-4wov:
CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH BMS-066 AKA 2-METHOXY-N-({6-[3-METHYL-7-(METHYLAMINO)-3,5,8,10-TETRAAZATRICYCLO[7.3.0.0, 6]DODECA-1(9),2(6),4,7,11-PENTAEN-11-YL]PYRIDIN-2-YL}METHY L)ACETAMIDE

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