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Summary Geometry Related PDB entries

NN2

Summary

Name:	1-(2-CYCLOPROPYLETHYL)-3-(1,1-DIOXIDO-2H-1,2,4-BENZOTHIADIAZIN-3-YL)-6-FLUORO-4-HYDROXYQUINOLIN-2(1H)-ONE
Formula:	C21 H18 F N3 O4 S
Formal charge:	0
Formula weight:	427.449 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	1-(2-cyclopropylethyl)-3-(1,1-dioxido-2H-1,2,4-benzothiadiazin-3-yl)-6-fluoro-4-hydroxyquinolin-2(1H)-one
OpenEye OEToolkits	1.5.0	1-(2-cyclopropylethyl)-3-(1,1-dioxo-2H-benzo[e][1,2,4]thiadiazin-3-yl)-6-fluoro-4-hydroxy-quinolin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Fc3cc4C(O)=C(C2=Nc1c(cccc1)S(=O)(=O)N2)C(=O)N(c4cc3)CCC5CC5
SMILES_CANONICAL	CACTVS	3.341	OC1=C(C(=O)N(CCC2CC2)c3ccc(F)cc13)C4=Nc5ccccc5[S](=O)(=O)N4
SMILES	CACTVS	3.341	OC1=C(C(=O)N(CCC2CC2)c3ccc(F)cc13)C4=Nc5ccccc5[S](=O)(=O)N4
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1ccc2c(c1)N=C(NS2(=O)=O)C3=C(c4cc(ccc4N(C3=O)CCC5CC5)F)O
SMILES	OpenEye OEToolkits	1.5.0	c1ccc2c(c1)N=C(NS2(=O)=O)C3=C(c4cc(ccc4N(C3=O)CCC5CC5)F)O
InChI	InChI	1.03	InChI=1S/C21H18FN3O4S/c22-13-7-8-16-14(11-13)19(26)18(21(27)25(16)10-9-12-5-6-12)20-23-15-3-1-2-4-17(15)30(28,29)24-20/h1-4,7-8,11-12,26H,5-6,9-10H2,(H,23,24)
InChIKey	InChI	1.03	QEMCDXCXSVPAAB-UHFFFAOYSA-N

248636

PDB entries from 2026-02-04

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