A1AVR

1-[3-(aminomethyl)phenyl]-2-sulfanylethan-1-one

Created:	2024-06-20
Last modified:	2024-09-11

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1 entries where A1AVR is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	23
Chiral Atom Count	0
Bond Count	23
Aromatic Bond Count	6

2D diagram of A1AVR

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Chemical Component Summary
Name	1-[3-(aminomethyl)phenyl]-2-sulfanylethan-1-one
Systematic Name (OpenEye OEToolkits)	1-[3-(aminomethyl)phenyl]-2-sulfanyl-ethanone
Formula	C₉ H₁₁ N O S
Molecular Weight	181.255
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	NCc1cccc(c1)C(=O)CS
SMILES	CACTVS	3.385	NCc1cccc(c1)C(=O)CS
SMILES	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)C(=O)CS)CN
Canonical SMILES	CACTVS	3.385	NCc1cccc(c1)C(=O)CS
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)C(=O)CS)CN
InChI	InChI	1.06	InChI=1S/C9H11NOS/c10-5-7-2-1-3-8(4-7)9(11)6-12/h1-4,12H,5-6,10H2
InChIKey	InChI	1.06	YLFKZKMYAGKUCQ-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	171934737

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.