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Summary Geometry Related PDB entries

R6S

Summary

Name:	N~4~-[1-(tert-butylsulfonyl)-2,3-dihydro-1H-indol-6-yl]-N~2~-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine
Formula:	C29 H37 F N6 O2 S
Formal charge:	0
Formula weight:	552.706 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N~4~-[1-(tert-butylsulfonyl)-2,3-dihydro-1H-indol-6-yl]-N~2~-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine
OpenEye OEToolkits	2.0.7	~{N}4-(1-~{tert}-butylsulfonyl-2,3-dihydroindol-6-yl)-~{N}2-[3-fluoranyl-4-(1-methylpiperidin-4-yl)phenyl]-5-methyl-pyrimidine-2,4-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c5c(Nc3nc(Nc2ccc(C1CCN(CC1)C)c(c2)F)ncc3C)cc4c(CCN4S(C(C)(C)C)(=O)=O)c5
InChI	InChI	1.03	InChI=1S/C29H37FN6O2S/c1-19-18-31-28(33-22-8-9-24(25(30)16-22)20-10-13-35(5)14-11-20)34-27(19)32-23-7-6-21-12-15-36(26(21)17-23)39(37,38)29(2,3)4/h6-9,16-18,20H,10-15H2,1-5H3,(H2,31,32,33,34)
InChIKey	InChI	1.03	CIDSGDKXNGKZIH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CCC(CC1)c2ccc(Nc3ncc(C)c(Nc4ccc5CCN(c5c4)[S](=O)(=O)C(C)(C)C)n3)cc2F
SMILES	CACTVS	3.385	CN1CCC(CC1)c2ccc(Nc3ncc(C)c(Nc4ccc5CCN(c5c4)[S](=O)(=O)C(C)(C)C)n3)cc2F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cnc(nc1Nc2ccc3c(c2)N(CC3)S(=O)(=O)C(C)(C)C)Nc4ccc(c(c4)F)C5CCN(CC5)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1cnc(nc1Nc2ccc3c(c2)N(CC3)S(=O)(=O)C(C)(C)C)Nc4ccc(c(c4)F)C5CCN(CC5)C

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PDB entries from 2026-03-11

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