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Summary Geometry Related PDB entries

A1AOQ

Summary

Name:	3-[2-(dimethylamino)-2-oxoethyl]-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-1H-indole-2-carboxylic acid
Formula:	C22 H19 F N2 O3 S
Formal charge:	0
Formula weight:	410.461 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-[2-(dimethylamino)-2-oxoethyl]-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-1H-indole-2-carboxylic acid
OpenEye OEToolkits	2.0.7	3-[2-(dimethylamino)-2-oxidanylidene-ethyl]-1-[(5-fluoranyl-1-benzothiophen-3-yl)methyl]indole-2-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CN(C)C(=O)Cc1c2ccccc2n(Cc2csc3ccc(F)cc32)c1C(=O)O
InChI	InChI	1.06	InChI=1S/C22H19FN2O3S/c1-24(2)20(26)10-17-15-5-3-4-6-18(15)25(21(17)22(27)28)11-13-12-29-19-8-7-14(23)9-16(13)19/h3-9,12H,10-11H2,1-2H3,(H,27,28)
InChIKey	InChI	1.06	VDHHSOSUYGDVJL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C)C(=O)Cc1c2ccccc2n(Cc3csc4ccc(F)cc34)c1C(O)=O
SMILES	CACTVS	3.385	CN(C)C(=O)Cc1c2ccccc2n(Cc3csc4ccc(F)cc34)c1C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN(C)C(=O)Cc1c2ccccc2n(c1C(=O)O)Cc3csc4c3cc(cc4)F
SMILES	OpenEye OEToolkits	2.0.7	CN(C)C(=O)Cc1c2ccccc2n(c1C(=O)O)Cc3csc4c3cc(cc4)F

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