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Summary Geometry Related PDB entries

7X6

Summary

Name:	N-[3-[[4-[(5-CHLORO-1,3-BENZODIOXOL-4-YL)AMINO]PYRIMIDIN-2-YL]AMINO]PHENYL]METHANESULFONAMIDE
Formula:	C18 H16 Cl N5 O4 S
Formal charge:	0
Formula weight:	433.869 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	N-[3-({4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl}amino)phenyl]methanesulfonamide
OpenEye OEToolkits	1.5.0	N-[3-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]phenyl]methanesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=S(=O)(Nc1cccc(c1)Nc2nccc(n2)Nc3c(Cl)ccc4OCOc34)C
SMILES_CANONICAL	CACTVS	3.341	C[S](=O)(=O)Nc1cccc(Nc2nccc(Nc3c(Cl)ccc4OCOc34)n2)c1
SMILES	CACTVS	3.341	C[S](=O)(=O)Nc1cccc(Nc2nccc(Nc3c(Cl)ccc4OCOc34)n2)c1
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CS(=O)(=O)Nc1cccc(c1)Nc2nccc(n2)Nc3c(ccc4c3OCO4)Cl
SMILES	OpenEye OEToolkits	1.5.0	CS(=O)(=O)Nc1cccc(c1)Nc2nccc(n2)Nc3c(ccc4c3OCO4)Cl
InChI	InChI	1.03	InChI=1S/C18H16ClN5O4S/c1-29(25,26)24-12-4-2-3-11(9-12)21-18-20-8-7-15(23-18)22-16-13(19)5-6-14-17(16)28-10-27-14/h2-9,24H,10H2,1H3,(H2,20,21,22,23)
InChIKey	InChI	1.03	KQGTYXRWSIBDOZ-UHFFFAOYSA-N

224931

건을2024-09-11부터공개중

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