B95

N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(2-bromophenoxy)acetamide

Created:	2009-11-10
Last modified:	2011-06-04

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1 entries where B95 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	39
Chiral Atom Count	0
Bond Count	41
Aromatic Bond Count	16

2D diagram of B95

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Chemical Component Summary
Name	N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(2-bromophenoxy)acetamide
Systematic Name (OpenEye OEToolkits)	N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(2-bromophenoxy)ethanamide
Formula	C₁₇ H₁₆ Br N₃ O₂
Molecular Weight	374.232
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.352	Brc1ccccc1OCC(=O)NCCc2[nH]c3ccccc3n2
SMILES	OpenEye OEToolkits	1.7.0	c1ccc2c(c1)[nH]c(n2)CCNC(=O)COc3ccccc3Br
Canonical SMILES	CACTVS	3.352	Brc1ccccc1OCC(=O)NCCc2[nH]c3ccccc3n2
Canonical SMILES	OpenEye OEToolkits	1.7.0	c1ccc2c(c1)[nH]c(n2)CCNC(=O)COc3ccccc3Br
InChI	InChI	1.03	InChI=1S/C17H16BrN3O2/c18-12-5-1-4-8-15(12)23-11-17(22)19-10-9-16-20-13-6-2-3-7-14(13)21-16/h1-8H,9-11H2,(H,19,22)(H,20,21)
InChIKey	InChI	1.03	XWFRNTHGPRGCNS-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	1183113
ChEMBL	CHEMBL1173694
ChEBI	CHEBI:92996

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.