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Summary Geometry Related PDB entries

A1AO6

Summary

Name:	1-[(7-fluoronaphthalen-1-yl)methyl]-3-{[(methoxycarbonyl)(methyl)amino]methyl}-1H-indole-2-carboxylic acid
Formula:	C24 H21 F N2 O4
Formal charge:	0
Formula weight:	420.433 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-[(7-fluoronaphthalen-1-yl)methyl]-3-{[(methoxycarbonyl)(methyl)amino]methyl}-1H-indole-2-carboxylic acid
OpenEye OEToolkits	2.0.7	1-[(7-fluoranylnaphthalen-1-yl)methyl]-3-[[methoxycarbonyl(methyl)amino]methyl]indole-2-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(OC)N(C)Cc1c2ccccc2n(Cc2cccc3ccc(F)cc32)c1C(=O)O
InChI	InChI	1.06	InChI=1S/C24H21FN2O4/c1-26(24(30)31-2)14-20-18-8-3-4-9-21(18)27(22(20)23(28)29)13-16-7-5-6-15-10-11-17(25)12-19(15)16/h3-12H,13-14H2,1-2H3,(H,28,29)
InChIKey	InChI	1.06	YLUUQYXBGGRPTJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COC(=O)N(C)Cc1c2ccccc2n(Cc3cccc4ccc(F)cc34)c1C(O)=O
SMILES	CACTVS	3.385	COC(=O)N(C)Cc1c2ccccc2n(Cc3cccc4ccc(F)cc34)c1C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN(Cc1c2ccccc2n(c1C(=O)O)Cc3cccc4c3cc(cc4)F)C(=O)OC
SMILES	OpenEye OEToolkits	2.0.7	CN(Cc1c2ccccc2n(c1C(=O)O)Cc3cccc4c3cc(cc4)F)C(=O)OC

248335

PDB entries from 2026-01-28

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