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- ChemComp-2CB: 6-{[2-(4-METHYLPIPERAZIN-1-YL)ETHYL]AMINO}-N-(1,3,5-TRIMETHYL-1H-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2CB
NameName: 6-{[2-(4-methylpiperazin-1-yl)ethyl]amino}-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)pyridine-3-sulfonamide

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Chemical information

Composition
Formula: C18H29N7O2S / Number of atoms: 57 / Formula weight: 407.534 / Formal charge: 0
Others

4a31

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2CB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4A31
History
Create componentSep 29, 2011
Modify descriptorSep 5, 2014
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=S(=O)(Nc1c(n(nc1C)C)C)c2ccc(nc2)NCCN3CCN(C)CC3
CACTVS 3.385CN1CCN(CCNc2ccc(cn2)[S](=O)(=O)Nc3c(C)nn(C)c3C)CC1
OpenEye OEToolkits 1.9.2Cc1c(c(n(n1)C)C)NS(=O)(=O)c2ccc(nc2)NCCN3CCN(CC3)C

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SMILES CANONICAL

CACTVS 3.385CN1CCN(CCNc2ccc(cn2)[S](=O)(=O)Nc3c(C)nn(C)c3C)CC1
OpenEye OEToolkits 1.9.2Cc1c(c(n(n1)C)C)NS(=O)(=O)c2ccc(nc2)NCCN3CCN(CC3)C

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InChI

InChI 1.03InChI=1S/C18H29N7O2S/c1-14-18(15(2)24(4)21-14)22-28(26,27)16-5-6-17(20-13-16)19-7-8-25-11-9-23(3)10-12-25/h5-6,13,22H,7-12H2,1-4H3,(H,19,20)

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InChIKey

InChI 1.03RLKMGPCSKXTKNK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-{[2-(4-methylpiperazin-1-yl)ethyl]amino}-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)pyridine-3-sulfonamide
OpenEye OEToolkits 1.9.26-[2-(4-methylpiperazin-1-yl)ethylamino]-N-(1,3,5-trimethylpyrazol-4-yl)pyridine-3-sulfonamide

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PDB entries

Showing all 1 items

PDB-4a31:
CRYSTAL STRUCTURE OF LEISHMANIA MAJOR N-MYRISTOYLTRANSFERASE (NMT) WITH BOUND MYRISTOYL-COA AND A PYRAZOLE SULPHONAMIDE LIGAND

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