E38

5-{[(5-bromo-1H-benzimidazol-2-yl)sulfanyl]acetyl}-2-chlorobenzenesulfonamide

Created:	2010-03-22
Last modified:	2011-06-04

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1 entries where E38 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	36
Chiral Atom Count	0
Bond Count	38
Aromatic Bond Count	16

2D diagram of E38

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Chemical Component Summary
Name	5-{[(5-bromo-1H-benzimidazol-2-yl)sulfanyl]acetyl}-2-chlorobenzenesulfonamide
Systematic Name (OpenEye OEToolkits)	5-[2-[(5-bromo-1H-benzimidazol-2-yl)sulfanyl]ethanoyl]-2-chloro-benzenesulfonamide
Formula	C₁₅ H₁₁ Br Cl N₃ O₃ S₂
Molecular Weight	460.753
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(N)c1c(Cl)ccc(c1)C(=O)CSc3nc2cc(Br)ccc2n3
SMILES	CACTVS	3.370	N[S](=O)(=O)c1cc(ccc1Cl)C(=O)CSc2[nH]c3ccc(Br)cc3n2
SMILES	OpenEye OEToolkits	1.7.0	c1cc(c(cc1C(=O)CSc2[nH]c3ccc(cc3n2)Br)S(=O)(=O)N)Cl
Canonical SMILES	CACTVS	3.370	N[S](=O)(=O)c1cc(ccc1Cl)C(=O)CSc2[nH]c3ccc(Br)cc3n2
Canonical SMILES	OpenEye OEToolkits	1.7.0	c1cc(c(cc1C(=O)CSc2[nH]c3ccc(cc3n2)Br)S(=O)(=O)N)Cl
InChI	InChI	1.03	InChI=1S/C15H11BrClN3O3S2/c16-9-2-4-11-12(6-9)20-15(19-11)24-7-13(21)8-1-3-10(17)14(5-8)25(18,22)23/h1-6H,7H2,(H,19,20)(H2,18,22,23)
InChIKey	InChI	1.03	ABLVCEKUEJSYQL-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL1271638
PubChem	49843540
ChEMBL	CHEMBL1271638

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.