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Summary Geometry Related PDB entries

LIA

Summary

Name:	(4-AMINO-2-{[1-(METHYLSULFONYL)PIPERIDIN-4-YL]AMINO}PYRIMIDIN-5-YL)(2,3-DIFLUORO-6-METHOXYPHENYL)METHANONE
Formula:	C18 H21 F2 N5 O4 S
Formal charge:	0
Formula weight:	441.452 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(4-amino-2-{[1-(methylsulfonyl)piperidin-4-yl]amino}pyrimidin-5-yl)(2,3-difluoro-6-methoxyphenyl)methanone
OpenEye OEToolkits	1.5.0	[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxy-phenyl)methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=S(=O)(N3CCC(Nc2nc(N)c(C(=O)c1c(F)c(F)ccc1OC)cn2)CC3)C
SMILES_CANONICAL	CACTVS	3.341	COc1ccc(F)c(F)c1C(=O)c2cnc(NC3CCN(CC3)[S](C)(=O)=O)nc2N
SMILES	CACTVS	3.341	COc1ccc(F)c(F)c1C(=O)c2cnc(NC3CCN(CC3)[S](C)(=O)=O)nc2N
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	COc1ccc(c(c1C(=O)c2cnc(nc2N)NC3CCN(CC3)S(=O)(=O)C)F)F
SMILES	OpenEye OEToolkits	1.5.0	COc1ccc(c(c1C(=O)c2cnc(nc2N)NC3CCN(CC3)S(=O)(=O)C)F)F
InChI	InChI	1.03	InChI=1S/C18H21F2N5O4S/c1-29-13-4-3-12(19)15(20)14(13)16(26)11-9-22-18(24-17(11)21)23-10-5-7-25(8-6-10)30(2,27)28/h3-4,9-10H,5-8H2,1-2H3,(H3,21,22,23,24)
InChIKey	InChI	1.03	JRNJNYBQQYBCLE-UHFFFAOYSA-N

248636

PDB entries from 2026-02-04

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