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Summary Geometry Related PDB entries

8UM

Summary

Name:	5-[(5S)-5-ethyl-5-methyl-6-oxo-1,4,5,6-tetrahydropyridin-3-yl]-N-(6-fluoro-1-oxo-1,2-dihydroisoquinolin-7-yl)thiophene-2-sulfonamide
Formula:	C21 H20 F N3 O4 S2
Formal charge:	0
Formula weight:	461.53 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-[(5S)-5-ethyl-5-methyl-6-oxo-1,4,5,6-tetrahydropyridin-3-yl]-N-(6-fluoro-1-oxo-1,2-dihydroisoquinolin-7-yl)thiophene-2-sulfonamide
OpenEye OEToolkits	2.0.6	5-[(5~{S})-5-ethyl-5-methyl-6-oxidanylidene-1,4-dihydropyridin-3-yl]-~{N}-(6-fluoranyl-1-oxidanylidene-2~{H}-isoquinolin-7-yl)thiophene-2-sulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c3(NS(c2ccc(C1=CNC(=O)C(C1)(C)CC)s2)(=O)=O)cc4c(cc3F)C=CNC4=O
InChI	InChI	1.03	InChI=1S/C21H20FN3O4S2/c1-3-21(2)10-13(11-24-20(21)27)17-4-5-18(30-17)31(28,29)25-16-9-14-12(8-15(16)22)6-7-23-19(14)26/h4-9,11,25H,3,10H2,1-2H3,(H,23,26)(H,24,27)/t21-/m0/s1
InChIKey	InChI	1.03	SNANFQWFSNYTEC-NRFANRHFSA-N
SMILES_CANONICAL	CACTVS	3.385	CC[C@@]1(C)CC(=CNC1=O)c2sc(cc2)[S](=O)(=O)Nc3cc4C(=O)NC=Cc4cc3F
SMILES	CACTVS	3.385	CC[C]1(C)CC(=CNC1=O)c2sc(cc2)[S](=O)(=O)Nc3cc4C(=O)NC=Cc4cc3F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CC[C@]1(CC(=CNC1=O)c2ccc(s2)S(=O)(=O)Nc3cc4c(cc3F)C=CNC4=O)C
SMILES	OpenEye OEToolkits	2.0.6	CCC1(CC(=CNC1=O)c2ccc(s2)S(=O)(=O)Nc3cc4c(cc3F)C=CNC4=O)C

222415

数据于2024-07-10公开中

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