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Summary Geometry Related PDB entries

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Summary

Name:	3-(2-chlorophenyl)-N-{[(2S,7M)-7-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide
Formula:	C23 H21 Cl N2 O2
Formal charge:	0
Formula weight:	392.878 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-(2-chlorophenyl)-N-{[(2S,7M)-7-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide
OpenEye OEToolkits	2.0.7	3-(2-chlorophenyl)-~{N}-[[(2~{S})-7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccccc1CCC(=O)NCC1Cc2cccc(c2O1)c1cccnc1
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
SMILES_CANONICAL	CACTVS	3.385	Clc1ccccc1CCC(=O)NC[C@@H]2Cc3cccc(c4cccnc4)c3O2
SMILES	CACTVS	3.385	Clc1ccccc1CCC(=O)NC[CH]2Cc3cccc(c4cccnc4)c3O2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(c(c1)CCC(=O)NC[C@@H]2Cc3cccc(c3O2)c4cccnc4)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(c(c1)CCC(=O)NCC2Cc3cccc(c3O2)c4cccnc4)Cl

248636

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