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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Chemical Details | |
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Formal Charge | 0 |
Atom Count | 49 |
Chiral Atom Count | 1 |
Bond Count | 52 |
Aromatic Bond Count | 18 |
Chemical Component Summary | |
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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 | |||
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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 |
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PubChem | 42449931 |