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Summary Geometry Related PDB entries

AZ6

Summary

Name:	3-[({2-[4-({[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methyl}sulfonyl)piperazin-1-yl]pyrimidin-5-yl}oxy)methyl]benzonitrile
Formula:	C21 H23 N7 O5 S
Formal charge:	0
Formula weight:	485.516 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-[({2-[4-({[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methyl}sulfonyl)piperazin-1-yl]pyrimidin-5-yl}oxy)methyl]benzonitrile
OpenEye OEToolkits	1.7.6	3-[[2-[4-[[(4S)-4-methyl-2,5-bis(oxidanylidene)imidazolidin-4-yl]methylsulfonyl]piperazin-1-yl]pyrimidin-5-yl]oxymethyl]benzenecarbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(N3CCN(c2ncc(OCc1cccc(C#N)c1)cn2)CC3)CC4(C(=O)NC(=O)N4)C
InChI	InChI	1.03	InChI=1S/C21H23N7O5S/c1-21(18(29)25-20(30)26-21)14-34(31,32)28-7-5-27(6-8-28)19-23-11-17(12-24-19)33-13-16-4-2-3-15(9-16)10-22/h2-4,9,11-12H,5-8,13-14H2,1H3,(H2,25,26,29,30)/t21-/m1/s1
InChIKey	InChI	1.03	PKCWEIUDUFDFAG-OAQYLSRUSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@]1(C[S](=O)(=O)N2CCN(CC2)c3ncc(OCc4cccc(c4)C#N)cn3)NC(=O)NC1=O
SMILES	CACTVS	3.385	C[C]1(C[S](=O)(=O)N2CCN(CC2)c3ncc(OCc4cccc(c4)C#N)cn3)NC(=O)NC1=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	C[C@]1(C(=O)NC(=O)N1)CS(=O)(=O)N2CCN(CC2)c3ncc(cn3)OCc4cccc(c4)C#N
SMILES	OpenEye OEToolkits	1.7.6	CC1(C(=O)NC(=O)N1)CS(=O)(=O)N2CCN(CC2)c3ncc(cn3)OCc4cccc(c4)C#N

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PDB entries from 2026-01-21

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