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Summary Geometry Related PDB entries

WG1

Summary

Name:	6-(difluoromethyl)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-{[1-(methylsulfonyl)piperidin-4-yl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one
Formula:	C20 H27 F2 N5 O4 S
Formal charge:	0
Formula weight:	471.521 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6-(difluoromethyl)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-{[1-(methylsulfonyl)piperidin-4-yl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one
OpenEye OEToolkits	2.0.7	6-[bis(fluoranyl)methyl]-8-[(1~{R},2~{R})-2-methyl-2-oxidanyl-cyclopentyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c2nc(NC1CCN(CC1)S(C)(=O)=O)nc3c2C=C(C(N3C4CCCC4(C)O)=O)C(F)F
InChI	InChI	1.03	InChI=1S/C20H27F2N5O4S/c1-20(29)7-3-4-15(20)27-17-12(10-14(16(21)22)18(27)28)11-23-19(25-17)24-13-5-8-26(9-6-13)32(2,30)31/h10-11,13,15-16,29H,3-9H2,1-2H3,(H,23,24,25)/t15-,20-/m1/s1
InChIKey	InChI	1.03	QIEKHLDZKRQLLN-FOIQADDNSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@]1(O)CCC[C@H]1N2C(=O)C(=Cc3cnc(NC4CCN(CC4)[S](C)(=O)=O)nc23)C(F)F
SMILES	CACTVS	3.385	C[C]1(O)CCC[CH]1N2C(=O)C(=Cc3cnc(NC4CCN(CC4)[S](C)(=O)=O)nc23)C(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@]1(CCC[C@H]1N2c3c(cnc(n3)NC4CCN(CC4)S(=O)(=O)C)C=C(C2=O)C(F)F)O
SMILES	OpenEye OEToolkits	2.0.7	CC1(CCCC1N2c3c(cnc(n3)NC4CCN(CC4)S(=O)(=O)C)C=C(C2=O)C(F)F)O

223790

数据于2024-08-14公开中

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