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Summary Geometry Related PDB entries

4EF

Summary

Name:	3-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-methyl-4-(morpholin-4-yl)benzenesulfonamide
Formula:	C17 H19 Cl N6 O3 S
Formal charge:	0
Formula weight:	422.889 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-methyl-4-(morpholin-4-yl)benzenesulfonamide
OpenEye OEToolkits	1.9.2	3-[(5-chloranyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-methyl-4-morpholin-4-yl-benzenesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c43c(Nc2c(N1CCOCC1)ccc(c2)S(=O)(=O)NC)ncnc3ncc4Cl
InChI	InChI	1.03	InChI=1S/C17H19ClN6O3S/c1-19-28(25,26)11-2-3-14(24-4-6-27-7-5-24)13(8-11)23-17-15-12(18)9-20-16(15)21-10-22-17/h2-3,8-10,19H,4-7H2,1H3,(H2,20,21,22,23)
InChIKey	InChI	1.03	LINMNMJCBXXKNC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN[S](=O)(=O)c1ccc(N2CCOCC2)c(Nc3ncnc4[nH]cc(Cl)c34)c1
SMILES	CACTVS	3.385	CN[S](=O)(=O)c1ccc(N2CCOCC2)c(Nc3ncnc4[nH]cc(Cl)c34)c1
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	CNS(=O)(=O)c1ccc(c(c1)Nc2c3c(c[nH]c3ncn2)Cl)N4CCOCC4
SMILES	OpenEye OEToolkits	1.9.2	CNS(=O)(=O)c1ccc(c(c1)Nc2c3c(c[nH]c3ncn2)Cl)N4CCOCC4

222415

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