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Summary Geometry Related PDB entries

AS6

Summary

Name:	{4-METHYL-3-[(1-METHYLETHYL)(2-{[3-(METHYLSULFONYL)-5-MORPHOLIN-4-YLPHENYL]AMINO}PYRIMIDIN-4-YL)AMINO]PHENYL}METHANOL
Formula:	C26 H33 N5 O4 S
Formal charge:	0
Formula weight:	511.636 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	{4-methyl-3-[(1-methylethyl)(2-{[3-(methylsulfonyl)-5-morpholin-4-ylphenyl]amino}pyrimidin-4-yl)amino]phenyl}methanol
OpenEye OEToolkits	1.6.1	[4-methyl-3-[[2-[(3-methylsulfonyl-5-morpholin-4-yl-phenyl)amino]pyrimidin-4-yl]-propan-2-yl-amino]phenyl]methanol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=S(=O)(c3cc(cc(Nc2nc(N(c1cc(ccc1C)CO)C(C)C)ccn2)c3)N4CCOCC4)C
SMILES_CANONICAL	CACTVS	3.352	CC(C)N(c1ccnc(Nc2cc(cc(c2)[S](C)(=O)=O)N3CCOCC3)n1)c4cc(CO)ccc4C
SMILES	CACTVS	3.352	CC(C)N(c1ccnc(Nc2cc(cc(c2)[S](C)(=O)=O)N3CCOCC3)n1)c4cc(CO)ccc4C
SMILES_CANONICAL	OpenEye OEToolkits	1.6.1	Cc1ccc(cc1N(c2ccnc(n2)Nc3cc(cc(c3)S(=O)(=O)C)N4CCOCC4)C(C)C)CO
SMILES	OpenEye OEToolkits	1.6.1	Cc1ccc(cc1N(c2ccnc(n2)Nc3cc(cc(c3)S(=O)(=O)C)N4CCOCC4)C(C)C)CO
InChI	InChI	1.03	InChI=1S/C26H33N5O4S/c1-18(2)31(24-13-20(17-32)6-5-19(24)3)25-7-8-27-26(29-25)28-21-14-22(30-9-11-35-12-10-30)16-23(15-21)36(4,33)34/h5-8,13-16,18,32H,9-12,17H2,1-4H3,(H,27,28,29)
InChIKey	InChI	1.03	AAXNCGQOXAXDOW-UHFFFAOYSA-N

223166

PDB entries from 2024-07-31

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