A1BCB

ethyl (2R)-2-(3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)propanoate

Created:	2024-10-03
Last modified:	2025-06-04

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1 entries where A1BCB is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	33
Chiral Atom Count	1
Bond Count	34
Aromatic Bond Count	6

2D diagram of A1BCB

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Chemical Component Summary
Name	ethyl (2R)-2-(3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)propanoate
Systematic Name (OpenEye OEToolkits)	ethyl (2~{R})-2-(3-oxidanylidene-1,4-benzoxazin-4-yl)propanoate
Formula	C₁₃ H₁₅ N O₄
Molecular Weight	249.262
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(OCC)C(C)N1c2ccccc2OCC1=O
SMILES	CACTVS	3.385	CCOC(=O)[CH](C)N1C(=O)COc2ccccc12
SMILES	OpenEye OEToolkits	2.0.7	CCOC(=O)C(C)N1c2ccccc2OCC1=O
Canonical SMILES	CACTVS	3.385	CCOC(=O)[C@@H](C)N1C(=O)COc2ccccc12
Canonical SMILES	OpenEye OEToolkits	2.0.7	CCOC(=O)[C@@H](C)N1c2ccccc2OCC1=O
InChI	InChI	1.06	InChI=1S/C13H15NO4/c1-3-17-13(16)9(2)14-10-6-4-5-7-11(10)18-8-12(14)15/h4-7,9H,3,8H2,1-2H3/t9-/m1/s1
InChIKey	InChI	1.06	AQGBRBQIBKNJBS-SECBINFHSA-N

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.