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- ChemComp-6BU: N-(6-{3-[(cyclopropylsulfonyl)amino]phenyl}-1H-indazol-3-yl)cyclo... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6BU
NameName: N-(6-{3-[(cyclopropylsulfonyl)amino]phenyl}-1H-indazol-3-yl)cyclopropanecarboxamide

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Chemical information

Composition
Formula: C20H20N4O3S / Number of atoms: 48 / Formula weight: 396.463 / Formal charge: 0
Others

5ikw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6BU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5IKW
History
Create componentMar 4, 2016
Initial releaseJun 29, 2016
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 12.01c3(ccc2c(NC(C1CC1)=O)nnc2c3)c5cccc(NS(=O)(=O)C4CC4)c5
CACTVS 3.385O=C(Nc1n[nH]c2cc(ccc12)c3cccc(N[S](=O)(=O)C4CC4)c3)C5CC5
OpenEye OEToolkits 2.0.4c1cc(cc(c1)NS(=O)(=O)C2CC2)c3ccc4c(c3)[nH]nc4NC(=O)C5CC5

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SMILES CANONICAL

CACTVS 3.385O=C(Nc1n[nH]c2cc(ccc12)c3cccc(N[S](=O)(=O)C4CC4)c3)C5CC5
OpenEye OEToolkits 2.0.4c1cc(cc(c1)NS(=O)(=O)C2CC2)c3ccc4c(c3)[nH]nc4NC(=O)C5CC5

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InChI

InChI 1.03InChI=1S/C20H20N4O3S/c25-20(12-4-5-12)21-19-17-9-6-14(11-18(17)22-23-19)13-2-1-3-15(10-13)24-28(26,27)16-7-8-16/h1-3,6,9-12,16,24H,4-5,7-8H2,(H2,21,22,23,25)

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InChIKey

InChI 1.03HJDMEPOCEJXNJU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(6-{3-[(cyclopropylsulfonyl)amino]phenyl}-1H-indazol-3-yl)cyclopropanecarboxamide
OpenEye OEToolkits 2.0.4~{N}-[6-[3-(cyclopropylsulfonylamino)phenyl]-1~{H}-indazol-3-yl]cyclopropanecarboxamide

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PDB entries

Showing all 1 items

PDB-5ikw:
Crystal Structure of BMP-2-inducible kinase in complex with an Indazole inhibitor

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