A1BDA

5-chloro-2,3-dihydro-1H-inden-1-one

Created:	2024-10-14
Last modified:	2024-11-27

Find Related PDB Entry
1 entries where A1BDA is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	18
Chiral Atom Count	0
Bond Count	19
Aromatic Bond Count	6

2D diagram of A1BDA

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	5-chloro-2,3-dihydro-1H-inden-1-one
Synonyms	5-chloro-1-indanone
Systematic Name (OpenEye OEToolkits)	5-chloranyl-2,3-dihydroinden-1-one
Formula	C₉ H₇ Cl O
Molecular Weight	166.604
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Clc1ccc2C(=O)CCc2c1
SMILES	CACTVS	3.385	Clc1ccc2C(=O)CCc2c1
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc2c(cc1Cl)CCC2=O
Canonical SMILES	CACTVS	3.385	Clc1ccc2C(=O)CCc2c1
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	c1cc2c(cc1Cl)CCC2=O
InChI	InChI	1.06	InChI=1S/C9H7ClO/c10-7-2-3-8-6(5-7)1-4-9(8)11/h2-3,5H,1,4H2
InChIKey	InChI	1.06	MEDSHTHCZIOVPU-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	142599

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.