BXB

N-(1,3-benzodioxol-5-ylmethyl)-2,6-dichlorobenzamide

Created:	2009-08-13
Last modified:	2011-06-04

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2 entries where BXB is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	32
Chiral Atom Count	0
Bond Count	34
Aromatic Bond Count	12

2D diagram of BXB

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Chemical Component Summary
Name	N-(1,3-benzodioxol-5-ylmethyl)-2,6-dichlorobenzamide
Systematic Name (OpenEye OEToolkits)	N-(1,3-benzodioxol-5-ylmethyl)-2,6-dichloro-benzamide
Formula	C₁₅ H₁₁ Cl₂ N O₃
Molecular Weight	324.159
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	11.02	Clc1cccc(Cl)c1C(=O)NCc2ccc3OCOc3c2
SMILES	CACTVS	3.352	Clc1cccc(Cl)c1C(=O)NCc2ccc3OCOc3c2
SMILES	OpenEye OEToolkits	1.7.0	c1cc(c(c(c1)Cl)C(=O)NCc2ccc3c(c2)OCO3)Cl
Canonical SMILES	CACTVS	3.352	Clc1cccc(Cl)c1C(=O)NCc2ccc3OCOc3c2
Canonical SMILES	OpenEye OEToolkits	1.7.0	c1cc(c(c(c1)Cl)C(=O)NCc2ccc3c(c2)OCO3)Cl
InChI	InChI	1.03	InChI=1S/C15H11Cl2NO3/c16-10-2-1-3-11(17)14(10)15(19)18-7-9-4-5-12-13(6-9)21-8-20-12/h1-6H,7-8H2,(H,18,19)
InChIKey	InChI	1.03	NMKJFZCBCIUYHI-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	831629
ChEMBL	CHEMBL465952
ChEBI	CHEBI:94988

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.