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Summary Geometry Related PDB entries

HI4

Summary

Name:	5-ethyl-1-(2-fluoro-5-nitrobenzyl)-3-(2-oxo-1,2-dihydropyridin-3-yl)-1H-indole-2-carboxylic acid
Formula:	C23 H18 F N3 O5
Formal charge:	0
Formula weight:	435.405 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-ethyl-1-(2-fluoro-5-nitrobenzyl)-3-(2-oxo-1,2-dihydropyridin-3-yl)-1H-indole-2-carboxylic acid
OpenEye OEToolkits	1.7.2	5-ethyl-1-[(2-fluoranyl-5-nitro-phenyl)methyl]-3-(2-oxidanylidene-1H-pyridin-3-yl)indole-2-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	[O-][N+](=O)c1cc(c(F)cc1)Cn3c2ccc(cc2c(c3C(=O)O)C4=CC=CNC4=O)CC
InChI	InChI	1.03	InChI=1S/C23H18FN3O5/c1-2-13-5-8-19-17(10-13)20(16-4-3-9-25-22(16)28)21(23(29)30)26(19)12-14-11-15(27(31)32)6-7-18(14)24/h3-11H,2,12H2,1H3,(H,25,28)(H,29,30)
InChIKey	InChI	1.03	SRVDXIHMBLZCQO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	CCc1ccc2n(Cc3cc(ccc3F)[N+]([O-])=O)c(C(O)=O)c(C4=CC=CNC4=O)c2c1
SMILES	CACTVS	3.370	CCc1ccc2n(Cc3cc(ccc3F)[N+]([O-])=O)c(C(O)=O)c(C4=CC=CNC4=O)c2c1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	CCc1ccc2c(c1)c(c(n2Cc3cc(ccc3F)[N+](=O)[O-])C(=O)O)C4=CC=CNC4=O
SMILES	OpenEye OEToolkits	1.7.2	CCc1ccc2c(c1)c(c(n2Cc3cc(ccc3F)[N+](=O)[O-])C(=O)O)C4=CC=CNC4=O

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