A1E1K

6-chloranyl-10-oxidanylidene-1,9-diazatricyclo[6.4.1.0^{4,13}]trideca-2,4(13),5,7-tetraene-2-carboxylic acid

Created:	2025-12-02
Last modified:	2025-12-10

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1 entries where A1E1K is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	27
Chiral Atom Count	0
Bond Count	29
Aromatic Bond Count	10

2D diagram of A1E1K

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Chemical Component Summary
Name	6-chloranyl-10-oxidanylidene-1,9-diazatricyclo[6.4.1.0^{4,13}]trideca-2,4(13),5,7-tetraene-2-carboxylic acid
Systematic Name (OpenEye OEToolkits)	6-chloranyl-10-oxidanylidene-1,9-diazatricyclo[6.4.1.0^{4,13}]trideca-2,4(13),5,7-tetraene-2-carboxylic acid
Formula	C₁₂ H₉ Cl N₂ O₃
Molecular Weight	264.664
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	OC(=O)c1cc2cc(Cl)cc3NC(=O)CCn1c23
SMILES	OpenEye OEToolkits	2.0.7	c1c2cc(n3c2c(cc1Cl)NC(=O)CC3)C(=O)O
Canonical SMILES	CACTVS	3.385	OC(=O)c1cc2cc(Cl)cc3NC(=O)CCn1c23
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1c2cc(n3c2c(cc1Cl)NC(=O)CC3)C(=O)O
InChI	InChI	1.06	InChI=1S/C12H9ClN2O3/c13-7-3-6-4-9(12(17)18)15-2-1-10(16)14-8(5-7)11(6)15/h3-5H,1-2H2,(H,14,16)(H,17,18)
InChIKey	InChI	1.06	HGYKKLWOPKBBFG-UHFFFAOYSA-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.