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- ChemComp-BXN: 4-[3-[(8~{a}~{R})-3,4,6,7,8,8~{a}-hexahydro-1~{H}-pyrrolo[1,2-a]p... -

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Basic information

EntryDatabase: PDB chemical components / ID: BXN
NameName: 4-[3-[(8~{a}~{R})-3,4,6,7,8,8~{a}-hexahydro-1~{H}-pyrrolo[1,2-a]pyrazin-2-yl]propyl]-2,6-bis(chloranyl)-~{N}-methyl-~{N}-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide

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Chemical information

Composition
Formula: C23H33Cl2N5O2S / Number of atoms: 66 / Formula weight: 514.511 / Formal charge: 0
Others

6eu5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BXN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6EU5
History
Create componentOct 28, 2017
Initial releaseFeb 6, 2019
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385Cn1nc(C)c(N(C)[S](=O)(=O)c2c(Cl)cc(CCCN3CCN4CCC[CH]4C3)cc2Cl)c1C
OpenEye OEToolkits 2.0.6Cc1c(c(n(n1)C)C)N(C)S(=O)(=O)c2c(cc(cc2Cl)CCCN3CCN4CCCC4C3)Cl

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SMILES CANONICAL

CACTVS 3.385Cn1nc(C)c(N(C)[S](=O)(=O)c2c(Cl)cc(CCCN3CCN4CCC[C@@H]4C3)cc2Cl)c1C
OpenEye OEToolkits 2.0.6Cc1c(c(n(n1)C)C)N(C)S(=O)(=O)c2c(cc(cc2Cl)CCCN3CCN4CCC[C@@H]4C3)Cl

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InChI

InChI 1.03InChI=1S/C23H33Cl2N5O2S/c1-16-22(17(2)27(3)26-16)28(4)33(31,32)23-20(24)13-18(14-21(23)25)7-5-9-29-11-12-30-10-6-8-19(30)15-29/h13-14,19H,5-12,15H2,1-4H3/t19-/m1/s1

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InChIKey

InChI 1.03IMQPHOQRHBIWQQ-LJQANCHMSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.64-[3-[(8~{a}~{R})-3,4,6,7,8,8~{a}-hexahydro-1~{H}-pyrrolo[1,2-a]pyrazin-2-yl]propyl]-2,6-bis(chloranyl)-~{N}-methyl-~{N}-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide

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PDB entries

Showing all 2 items

PDB-6eu5:
Leishmania major N-myristoyltransferase with bound myristoyl-CoA and inhibitor

PDB-6fz5:
Human N-myristoyltransferase (NMT1) with Myristoyl-CoA and inhibitor bound

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