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Summary Geometry Related PDB entries

O4P

Summary

Name:	N-[(R)-(1H-indol-3-yl)(thiophen-2-yl)methyl]-2-(2-methoxyphenoxy)-N-methylacetamide
Formula:	C23 H22 N2 O3 S
Formal charge:	0
Formula weight:	406.497 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[(R)-(1H-indol-3-yl)(thiophen-2-yl)methyl]-2-(2-methoxyphenoxy)-N-methylacetamide
OpenEye OEToolkits	2.0.7	~{N}-[(~{R})-1~{H}-indol-3-yl(thiophen-2-yl)methyl]-2-(2-methoxyphenoxy)-~{N}-methyl-ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(cnc2ccccc12)C(N(C)C(COc3ccccc3OC)=O)c4cccs4
InChI	InChI	1.03	InChI=1S/C23H22N2O3S/c1-25(22(26)15-28-20-11-6-5-10-19(20)27-2)23(21-12-7-13-29-21)17-14-24-18-9-4-3-8-16(17)18/h3-14,23-24H,15H2,1-2H3/t23-/m1/s1
InChIKey	InChI	1.03	UMXDHOYRZISANE-HSZRJFAPSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccccc1OCC(=O)N(C)[C@@H](c2sccc2)c3c[nH]c4ccccc34
SMILES	CACTVS	3.385	COc1ccccc1OCC(=O)N(C)[CH](c2sccc2)c3c[nH]c4ccccc34
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN([C@@H](c1cccs1)c2c[nH]c3c2cccc3)C(=O)COc4ccccc4OC
SMILES	OpenEye OEToolkits	2.0.7	CN(C(c1cccs1)c2c[nH]c3c2cccc3)C(=O)COc4ccccc4OC

222624

數據於2024-07-17公開中

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