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Summary Geometry Related PDB entries

XL2

Summary

Name:	2-({4-[(1R)-1-(dimethylamino)ethyl]phenyl}amino)-6-fluoro-1,3-benzothiazole-4-carboxamide
Formula:	C18 H19 F N4 O S
Formal charge:	0
Formula weight:	358.433 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-({4-[(1R)-1-(dimethylamino)ethyl]phenyl}amino)-6-fluoro-1,3-benzothiazole-4-carboxamide
OpenEye OEToolkits	1.7.6	2-[[4-[(1R)-1-(dimethylamino)ethyl]phenyl]amino]-6-fluoranyl-1,3-benzothiazole-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(c1cc(F)cc2sc(nc12)Nc3ccc(cc3)C(N(C)C)C)N
InChI	InChI	1.03	InChI=1S/C18H19FN4OS/c1-10(23(2)3)11-4-6-13(7-5-11)21-18-22-16-14(17(20)24)8-12(19)9-15(16)25-18/h4-10H,1-3H3,(H2,20,24)(H,21,22)/t10-/m1/s1
InChIKey	InChI	1.03	ZZNKSJOSXHEVOQ-SNVBAGLBSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](N(C)C)c1ccc(Nc2sc3cc(F)cc(C(N)=O)c3n2)cc1
SMILES	CACTVS	3.385	C[CH](N(C)C)c1ccc(Nc2sc3cc(F)cc(C(N)=O)c3n2)cc1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	C[C@H](c1ccc(cc1)Nc2nc3c(cc(cc3s2)F)C(=O)N)N(C)C
SMILES	OpenEye OEToolkits	1.7.6	CC(c1ccc(cc1)Nc2nc3c(cc(cc3s2)F)C(=O)N)N(C)C

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