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- ChemComp-43B: 3-NITRO-N-{4-[2-(2-PHENYLETHYL)-1,3-BENZOTHIAZOL-5-YL]BENZOYL}-4-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 43B
NameName: 3-nitro-N-{4-[2-(2-phenylethyl)-1,3-benzothiazol-5-yl]benzoyl}-4-{[2-(phenylsulfanyl)ethyl]amino}benzenesulfonamide

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Chemical information

Composition
Formula: C36H30N4O5S3 / Number of atoms: 78 / Formula weight: 694.842 / Formal charge: 0
Others

1ysn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 43B / Model coordinates PDB-ID: 1YSN
History
Create componentMar 9, 2005
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 10.04[O-][N+](=O)c2cc(ccc2NCCSc1ccccc1)S(=O)(=O)NC(=O)c6ccc(c3cc4nc(sc4cc3)CCc5ccccc5)cc6
CACTVS 3.341[O-][N+](=O)c1cc(ccc1NCCSc2ccccc2)[S](=O)(=O)NC(=O)c3ccc(cc3)c4ccc5sc(CCc6ccccc6)nc5c4
OpenEye OEToolkits 1.5.0c1ccc(cc1)CCc2nc3cc(ccc3s2)c4ccc(cc4)C(=O)NS(=O)(=O)c5ccc(c(c5)[N+](=O)[O-])NCCSc6ccccc6

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SMILES CANONICAL

CACTVS 3.341[O-][N+](=O)c1cc(ccc1NCCSc2ccccc2)[S](=O)(=O)NC(=O)c3ccc(cc3)c4ccc5sc(CCc6ccccc6)nc5c4
OpenEye OEToolkits 1.5.0c1ccc(cc1)CCc2nc3cc(ccc3s2)c4ccc(cc4)C(=O)NS(=O)(=O)c5ccc(c(c5)[N+](=O)[O-])NCCSc6ccccc6

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InChI

InChI 1.03InChI=1S/C36H30N4O5S3/c41-36(39-48(44,45)30-17-18-31(33(24-30)40(42)43)37-21-22-46-29-9-5-2-6-10-29)27-14-12-26(13-15-27)28-16-19-34-32(23-28)38-35(47-34)20-11-25-7-3-1-4-8-25/h1-10,12-19,23-24,37H,11,20-22H2,(H,39,41)

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InChIKey

InChI 1.03KYLSTDPZEIQYFX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[(3-nitro-4-{[2-(phenylsulfanyl)ethyl]amino}phenyl)sulfonyl]-4-[2-(2-phenylethyl)-1,3-benzothiazol-5-yl]benzamide
OpenEye OEToolkits 1.5.0N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonyl-4-(2-phenethyl-1,3-benzothiazol-5-yl)benzamide

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PDB entries

Showing all 4 items

PDB-1ysn:
Solution structure of the anti-apoptotic protein Bcl-xL complexed with an acyl-sulfonamide-based ligand

PDB-1ysw:
Solution structure of the anti-apoptotic protein Bcl-2 complexed with an acyl-sulfonamide-based ligand

PDB-2o1y:
Solution structure of the anti-apoptotic protein Bcl-xL in complex with an acyl-sulfonamide-based ligand

PDB-2o21:
Solution structure of the anti-apoptotic protein Bcl-2 in complex with an acyl-sulfonamide-based ligand

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