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Summary Geometry Related PDB entries

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Summary

Name:	N-[7-(4-fluorobenzyl)-9-hydroxy-8-oxo-7,8-dihydro-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
Formula:	C20 H18 F N3 O4 S
Formal charge:	0
Formula weight:	415.438 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[7-(4-fluorobenzyl)-9-hydroxy-8-oxo-7,8-dihydro-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
OpenEye OEToolkits	1.7.0	N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methyl-methanesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(N(c2c1cccnc1c(O)c3c2CN(C3=O)Cc4ccc(F)cc4)C)C
SMILES_CANONICAL	CACTVS	3.370	CN(c1c2CN(Cc3ccc(F)cc3)C(=O)c2c(O)c4ncccc14)[S](C)(=O)=O
SMILES	CACTVS	3.370	CN(c1c2CN(Cc3ccc(F)cc3)C(=O)c2c(O)c4ncccc14)[S](C)(=O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	C[N@@](c1c2cccnc2c(c3c1CN(C3=O)Cc4ccc(cc4)F)O)S(=O)(=O)C
SMILES	OpenEye OEToolkits	1.7.0	CN(c1c2cccnc2c(c3c1CN(C3=O)Cc4ccc(cc4)F)O)S(=O)(=O)C
InChI	InChI	1.03	InChI=1S/C20H18FN3O4S/c1-23(29(2,27)28)18-14-4-3-9-22-17(14)19(25)16-15(18)11-24(20(16)26)10-12-5-7-13(21)8-6-12/h3-9,25H,10-11H2,1-2H3
InChIKey	InChI	1.03	RJWBOLLTMJMYNV-UHFFFAOYSA-N

223532

数据于2024-08-07公开中

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