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- ChemComp-BNM: N-[3-(cyclopentylsulfamoyl)-5-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: BNM
NameName: N-[3-(cyclopentylsulfamoyl)-5-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)phenyl]cyclopropanecarboxamide

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Chemical information

Composition
Formula: C18H21N3O4S2 / Number of atoms: 48 / Formula weight: 407.507 / Formal charge: 0
Others

4qr5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BNM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4QR5
History
Create componentJul 15, 2014
Initial releaseJul 1, 2015
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 12.01O=C4SC=C(c2cc(cc(NC(=O)C1CC1)c2)S(=O)(=O)NC3CCCC3)N4
CACTVS 3.385O=C1NC(=CS1)c2cc(NC(=O)C3CC3)cc(c2)[S](=O)(=O)NC4CCCC4
OpenEye OEToolkits 1.7.6c1c(cc(cc1NC(=O)C2CC2)S(=O)(=O)NC3CCCC3)C4=CSC(=O)N4

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SMILES CANONICAL

CACTVS 3.385O=C1NC(=CS1)c2cc(NC(=O)C3CC3)cc(c2)[S](=O)(=O)NC4CCCC4
OpenEye OEToolkits 1.7.6c1c(cc(cc1NC(=O)C2CC2)S(=O)(=O)NC3CCCC3)C4=CSC(=O)N4

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InChI

InChI 1.03InChI=1S/C18H21N3O4S2/c22-17(11-5-6-11)19-14-7-12(16-10-26-18(23)20-16)8-15(9-14)27(24,25)21-13-3-1-2-4-13/h7-11,13,21H,1-6H2,(H,19,22)(H,20,23)

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InChIKey

InChI 1.03OLJJIVPNEQZRJR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[3-(cyclopentylsulfamoyl)-5-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)phenyl]cyclopropanecarboxamide
OpenEye OEToolkits 1.7.6N-[3-(cyclopentylsulfamoyl)-5-(2-oxidanylidene-3H-1,3-thiazol-4-yl)phenyl]cyclopropanecarboxamide

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PDB entries

Showing all 1 items

PDB-4qr5:
Brd4 Bromodomain 1 complex with its novel inhibitors

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