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- ChemComp-3Z0: [(3R)-3-aminopiperidin-1-yl][2-(1-ethyl-1H-pyrrolo[2,3-b]pyridin-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3Z0
NameName: [(3R)-3-aminopiperidin-1-yl][2-(1-ethyl-1H-pyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methyl-1H-benzimidazol-5-yl]methanone

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Chemical information

Composition
Formula: C24H28N6O2 / Number of atoms: 60 / Formula weight: 432.518 / Formal charge: 0
Others

4x8g

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3Z0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4X8G
History
Create componentDec 10, 2014
Initial releaseJan 28, 2015
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 12.01O=C(c4cc3nc(c2cc1cccnc1n2CC)n(c3c(OC)c4)C)N5CCCC(N)C5
CACTVS 3.385CCn1c(cc2cccnc12)c3nc4cc(cc(OC)c4n3C)C(=O)N5CCC[CH](N)C5
OpenEye OEToolkits 1.9.2CCn1c(cc2c1nccc2)c3nc4cc(cc(c4n3C)OC)C(=O)N5CCCC(C5)N

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SMILES CANONICAL

CACTVS 3.385CCn1c(cc2cccnc12)c3nc4cc(cc(OC)c4n3C)C(=O)N5CCC[C@@H](N)C5
OpenEye OEToolkits 1.9.2CCn1c(cc2c1nccc2)c3nc4cc(cc(c4n3C)OC)C(=O)N5CCC[C@H](C5)N

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InChI

InChI 1.03InChI=1S/C24H28N6O2/c1-4-30-19(12-15-7-5-9-26-22(15)30)23-27-18-11-16(13-20(32-3)21(18)28(23)2)24(31)29-10-6-8-17(25)14-29/h5,7,9,11-13,17H,4,6,8,10,14,25H2,1-3H3/t17-/m1/s1

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InChIKey

InChI 1.03JCCVZBCVMBEDEN-QGZVFWFLSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[(3R)-3-aminopiperidin-1-yl][2-(1-ethyl-1H-pyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methyl-1H-benzimidazol-5-yl]methanone
OpenEye OEToolkits 1.9.2[(3R)-3-azanylpiperidin-1-yl]-[2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methyl-benzimidazol-5-yl]methanone

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PDB entries

Showing all 1 items

PDB-4x8g:
Crystal structure of human peptidylarginine deiminase type4 (PAD4) in complex with GSK199

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