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Summary Geometry Related PDB entries

0C2

Summary

Name:	(3S)-6-(2,5-difluorobenzyl)-3-methyl-N-(methylsulfonyl)-8-(2-oxo-1,2-dihydropyridin-3-yl)-3,6-dihydro-2H-furo[2,3-e]indole-7-carboxamide
Formula:	C25 H21 F2 N3 O5 S
Formal charge:	0
Formula weight:	513.513 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3S)-6-(2,5-difluorobenzyl)-3-methyl-N-(methylsulfonyl)-8-(2-oxo-1,2-dihydropyridin-3-yl)-3,6-dihydro-2H-furo[2,3-e]indole-7-carboxamide
OpenEye OEToolkits	1.7.6	(3S)-6-[[2,5-bis(fluoranyl)phenyl]methyl]-3-methyl-N-methylsulfonyl-8-(2-oxidanylidene-1H-pyridin-3-yl)-2,3-dihydrofuro[2,3-e]indole-7-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(NC(=O)c1n(c4c(c1C2=CC=CNC2=O)c3OCC(c3cc4)C)Cc5cc(F)ccc5F)C
InChI	InChI	1.03	InChI=1S/C25H21F2N3O5S/c1-13-12-35-23-16(13)6-8-19-21(23)20(17-4-3-9-28-24(17)31)22(25(32)29-36(2,33)34)30(19)11-14-10-15(26)5-7-18(14)27/h3-10,13H,11-12H2,1-2H3,(H,28,31)(H,29,32)/t13-/m1/s1
InChIKey	InChI	1.03	LVGCEDOTDJKOGS-CYBMUJFWSA-N
SMILES_CANONICAL	CACTVS	3.370	C[C@@H]1COc2c1ccc3n(Cc4cc(F)ccc4F)c(C(=O)N[S](C)(=O)=O)c(C5=CC=CNC5=O)c23
SMILES	CACTVS	3.370	C[CH]1COc2c1ccc3n(Cc4cc(F)ccc4F)c(C(=O)N[S](C)(=O)=O)c(C5=CC=CNC5=O)c23
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	C[C@@H]1COc2c1ccc3c2c(c(n3Cc4cc(ccc4F)F)C(=O)NS(=O)(=O)C)C5=CC=CNC5=O
SMILES	OpenEye OEToolkits	1.7.6	CC1COc2c1ccc3c2c(c(n3Cc4cc(ccc4F)F)C(=O)NS(=O)(=O)C)C5=CC=CNC5=O

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