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Summary Geometry Related PDB entries

PB4

Summary

Name:	N,N'-BIS(4-FLUORO-3-METHYLBENZYL)PYRIMIDINE-4,6-DICARBOXAMIDE
Synonyms:	PYRIMIDINE-4,6-DICARBOXYLIC ACID BIS-(4-FLUORO-3-METHYL-BENZYLAMIDE)
Formula:	C22 H20 F2 N4 O2
Formal charge:	0
Formula weight:	410.417 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	N,N'-bis(4-fluoro-3-methylbenzyl)pyrimidine-4,6-dicarboxamide
OpenEye OEToolkits	1.5.0	N,N'-bis[(4-fluoro-3-methyl-phenyl)methyl]pyrimidine-4,6-dicarboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(c2ncnc(C(=O)NCc1ccc(F)c(c1)C)c2)NCc3ccc(F)c(c3)C
SMILES_CANONICAL	CACTVS	3.341	Cc1cc(CNC(=O)c2cc(ncn2)C(=O)NCc3ccc(F)c(C)c3)ccc1F
SMILES	CACTVS	3.341	Cc1cc(CNC(=O)c2cc(ncn2)C(=O)NCc3ccc(F)c(C)c3)ccc1F
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cc1cc(ccc1F)CNC(=O)c2cc(ncn2)C(=O)NCc3ccc(c(c3)C)F
SMILES	OpenEye OEToolkits	1.5.0	Cc1cc(ccc1F)CNC(=O)c2cc(ncn2)C(=O)NCc3ccc(c(c3)C)F
InChI	InChI	1.03	InChI=1S/C22H20F2N4O2/c1-13-7-15(3-5-17(13)23)10-25-21(29)19-9-20(28-12-27-19)22(30)26-11-16-4-6-18(24)14(2)8-16/h3-9,12H,10-11H2,1-2H3,(H,25,29)(H,26,30)
InChIKey	InChI	1.03	PYFRREJCFXFNRR-UHFFFAOYSA-N

222624

건을2024-07-17부터공개중

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