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- ChemComp-SX7: 2-amino-5-[3-(1-ethyl-1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5... -

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Basic information

EntryDatabase: PDB chemical components / ID: SX7
NameName: 2-amino-5-[3-(1-ethyl-1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
Synonyms: 2-Amino-5-[3-(2-ethyl-2H-pyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-benzamide

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Chemical information

Composition
Formula: C21H22N6O / Number of atoms: 50 / Formula weight: 374.439 / Formal charge: 0
Others

3dk3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SX7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3DK3
History
Create componentJun 25, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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 10.04O=C(N(C)C)c4cc(c1cc2c(nc1)ncc2c3ccnn3CC)ccc4N
CACTVS 3.341CCn1nccc1c2c[nH]c3ncc(cc23)c4ccc(N)c(c4)C(=O)N(C)C
OpenEye OEToolkits 1.5.0CCn1c(ccn1)c2c[nH]c3c2cc(cn3)c4ccc(c(c4)C(=O)N(C)C)N

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SMILES CANONICAL

CACTVS 3.341CCn1nccc1c2c[nH]c3ncc(cc23)c4ccc(N)c(c4)C(=O)N(C)C
OpenEye OEToolkits 1.5.0CCn1c(ccn1)c2c[nH]c3c2cc(cn3)c4ccc(c(c4)C(=O)N(C)C)N

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InChI

InChI 1.03InChI=1S/C21H22N6O/c1-4-27-19(7-8-25-27)17-12-24-20-15(17)10-14(11-23-20)13-5-6-18(22)16(9-13)21(28)26(2)3/h5-12H,4,22H2,1-3H3,(H,23,24)

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InChIKey

InChI 1.03INAGORZAOFUKOZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-amino-5-[3-(1-ethyl-1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
OpenEye OEToolkits 1.5.02-amino-5-[3-(2-ethylpyrazol-3-yl)-1H-pyrrolo[3,2-e]pyridin-5-yl]-N,N-dimethyl-benzamide

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PDB entries

Showing all 3 items

PDB-3dk3:
Crystal structure of mutant ABL kinase domain in complex with small molecule fragment

PDB-3dk6:
Crystal structure of mutant ABL kinase domain in complex with small molecule fragment

PDB-3dk7:
Crystal structure of mutant ABL kinase domain in complex with small molecule fragment

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