76Z

10-(3-methyl-3-oxidanyl-but-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide

Created:	2016-09-08
Last modified:	2017-01-11

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1 entries where 76Z is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	40
Chiral Atom Count	0
Bond Count	42
Aromatic Bond Count	11

2D diagram of 76Z

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Chemical Component Summary
Name	10-(3-methyl-3-oxidanyl-but-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
Systematic Name (OpenEye OEToolkits)	10-(3-methyl-3-oxidanyl-but-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
Formula	C₁₇ H₁₇ N₃ O₃
Molecular Weight	311.335
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CC(C)(O)C#Cc1ccc2OCCn3cc(nc3c2c1)C(N)=O
SMILES	OpenEye OEToolkits	2.0.5	CC(C)(C#Cc1ccc2c(c1)-c3nc(cn3CCO2)C(=O)N)O
Canonical SMILES	CACTVS	3.385	CC(C)(O)C#Cc1ccc2OCCn3cc(nc3c2c1)C(N)=O
Canonical SMILES	OpenEye OEToolkits	2.0.5	CC(C)(C#Cc1ccc2c(c1)-c3nc(cn3CCO2)C(=O)N)O
InChI	InChI	1.03	InChI=1S/C17H17N3O3/c1-17(2,22)6-5-11-3-4-14-12(9-11)16-19-13(15(18)21)10-20(16)7-8-23-14/h3-4,9-10,22H,7-8H2,1-2H3,(H2,18,21)
InChIKey	InChI	1.03	CMHKURIYUXPNNR-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	71714694
ChEMBL	CHEMBL3692359

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.