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Summary Geometry Related PDB entries

3A6

Summary

Name:	3-AMINO-6-FLUORO-2-[4-(2-METHYLPYRIDIN-4-YL)PHENYL]-N-(METHYLSULFONYL)QUINOLINE-4-CARBOXAMIDE
Formula:	C23 H19 F N4 O3 S
Formal charge:	0
Formula weight:	450.485 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-amino-6-fluoro-2-[4-(2-methylpyridin-4-yl)phenyl]-N-(methylsulfonyl)quinoline-4-carboxamide
OpenEye OEToolkits	1.9.2	3-azanyl-6-fluoranyl-2-[4-(2-methylpyridin-4-yl)phenyl]-N-methylsulfonyl-quinoline-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(NC(=O)c1c(N)c(nc2c1cc(F)cc2)c3ccc(cc3)c4ccnc(c4)C)C
InChI	InChI	1.03	InChI=1S/C23H19FN4O3S/c1-13-11-16(9-10-26-13)14-3-5-15(6-4-14)22-21(25)20(23(29)28-32(2,30)31)18-12-17(24)7-8-19(18)27-22/h3-12H,25H2,1-2H3,(H,28,29)
InChIKey	InChI	1.03	OQQOHENQNGESNS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(ccn1)c2ccc(cc2)c3nc4ccc(F)cc4c(c3N)C(=O)N[S](C)(=O)=O
SMILES	CACTVS	3.385	Cc1cc(ccn1)c2ccc(cc2)c3nc4ccc(F)cc4c(c3N)C(=O)N[S](C)(=O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1cc(ccn1)c2ccc(cc2)c3c(c(c4cc(ccc4n3)F)C(=O)NS(=O)(=O)C)N
SMILES	OpenEye OEToolkits	1.9.2	Cc1cc(ccn1)c2ccc(cc2)c3c(c(c4cc(ccc4n3)F)C(=O)NS(=O)(=O)C)N

222415

數據於2024-07-10公開中

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