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- ChemComp-2CD: 3,5-DICHLORO-3'-[(DIETHYLAMINO)METHYL]-N-(1,3,5-TRIMETHYL-1H-PYRA... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2CD
NameName: 3,5-dichloro-3'-[(diethylamino)methyl]-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)biphenyl-4-sulfonamide

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Chemical information

Composition
Formula: C23H28Cl2N4O2S / Number of atoms: 60 / Formula weight: 495.465 / Formal charge: 0
Others

4a32

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2CD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4A32
History
Create componentSep 29, 2011
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / PubChem / 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 12.01Clc2cc(c1cccc(c1)CN(CC)CC)cc(Cl)c2S(=O)(=O)Nc3c(n(nc3C)C)C
CACTVS 3.385CCN(CC)Cc1cccc(c1)c2cc(Cl)c(c(Cl)c2)[S](=O)(=O)Nc3c(C)nn(C)c3C
OpenEye OEToolkits 1.9.2CCN(CC)Cc1cccc(c1)c2cc(c(c(c2)Cl)S(=O)(=O)Nc3c(nn(c3C)C)C)Cl

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SMILES CANONICAL

CACTVS 3.385CCN(CC)Cc1cccc(c1)c2cc(Cl)c(c(Cl)c2)[S](=O)(=O)Nc3c(C)nn(C)c3C
OpenEye OEToolkits 1.9.2CCN(CC)Cc1cccc(c1)c2cc(c(c(c2)Cl)S(=O)(=O)Nc3c(nn(c3C)C)C)Cl

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InChI

InChI 1.03InChI=1S/C23H28Cl2N4O2S/c1-6-29(7-2)14-17-9-8-10-18(11-17)19-12-20(24)23(21(25)13-19)32(30,31)27-22-15(3)26-28(5)16(22)4/h8-13,27H,6-7,14H2,1-5H3

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InChIKey

InChI 1.03AGAPYTXFHCVDOQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013,5-dichloro-3'-[(diethylamino)methyl]-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)biphenyl-4-sulfonamide
OpenEye OEToolkits 1.9.22,6-bis(chloranyl)-4-[3-(diethylaminomethyl)phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide

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PDB entries

Showing all 1 items

PDB-4a32:
CRYSTAL STRUCTURE OF LEISHMANIA MAJOR N-MYRISTOYLTRANSFERASE (NMT) WITH BOUND MYRISTOYL-COA AND A PYRAZOLE SULPHONAMIDE LIGAND

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