A1AST

3-(2-chlorophenyl)-N-{[(2S,7M)-7-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide

Created:	2024-05-20
Last modified:	2025-04-16

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1 entries where A1AST is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	49
Chiral Atom Count	1
Bond Count	52
Aromatic Bond Count	18

2D diagram of A1AST

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Chemical Component Summary
Name	3-(2-chlorophenyl)-N-{[(2S,7M)-7-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide
Systematic Name (OpenEye OEToolkits)	3-(2-chlorophenyl)-~{N}-[[(2~{S})-7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide
Formula	C₂₃ H₂₁ Cl N₂ O₂
Molecular Weight	392.878
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccccc1CCC(=O)NCC1Cc2cccc(c2O1)c1cccnc1
SMILES	CACTVS	3.385	Clc1ccccc1CCC(=O)NC[CH]2Cc3cccc(c4cccnc4)c3O2
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(c(c1)CCC(=O)NCC2Cc3cccc(c3O2)c4cccnc4)Cl
Canonical SMILES	CACTVS	3.385	Clc1ccccc1CCC(=O)NC[C@@H]2Cc3cccc(c4cccnc4)c3O2
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1ccc(c(c1)CCC(=O)NC[C@@H]2Cc3cccc(c3O2)c4cccnc4)Cl
InChI	InChI	1.06	InChI=1S/C23H21ClN2O2/c24-21-9-2-1-5-16(21)10-11-22(27)26-15-19-13-17-6-3-8-20(23(17)28-19)18-7-4-12-25-14-18/h1-9,12,14,19H,10-11,13,15H2,(H,26,27)/t19-/m0/s1
InChIKey	InChI	1.06	LZBMDZKYOXRUPA-IBGZPJMESA-N

Related Resource References

Resource Name	Reference
PubChem	42449931

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