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Summary Geometry Related PDB entries

A1AOT

Summary

Name:	3-{[(ethoxycarbonyl)(methyl)amino]methyl}-5-fluoro-1-[(naphthalen-1-yl)methyl]-1H-indole-2-carboxylic acid
Formula:	C25 H23 F N2 O4
Formal charge:	0
Formula weight:	434.46 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-{[(ethoxycarbonyl)(methyl)amino]methyl}-5-fluoro-1-[(naphthalen-1-yl)methyl]-1H-indole-2-carboxylic acid
OpenEye OEToolkits	2.0.7	3-[[ethoxycarbonyl(methyl)amino]methyl]-5-fluoranyl-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(OCC)N(C)Cc1c2cc(F)ccc2n(Cc2cccc3ccccc32)c1C(=O)O
InChI	InChI	1.06	InChI=1S/C25H23FN2O4/c1-3-32-25(31)27(2)15-21-20-13-18(26)11-12-22(20)28(23(21)24(29)30)14-17-9-6-8-16-7-4-5-10-19(16)17/h4-13H,3,14-15H2,1-2H3,(H,29,30)
InChIKey	InChI	1.06	XWRQNSCQHBELPO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCOC(=O)N(C)Cc1c2cc(F)ccc2n(Cc3cccc4ccccc34)c1C(O)=O
SMILES	CACTVS	3.385	CCOC(=O)N(C)Cc1c2cc(F)ccc2n(Cc3cccc4ccccc34)c1C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCOC(=O)N(C)Cc1c2cc(ccc2n(c1C(=O)O)Cc3cccc4c3cccc4)F
SMILES	OpenEye OEToolkits	2.0.7	CCOC(=O)N(C)Cc1c2cc(ccc2n(c1C(=O)O)Cc3cccc4c3cccc4)F

251174

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