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Summary Geometry Related PDB entries

PB3

Summary

Name:	N,N'-BIS(3-METHYLBENZYL)PYRIMIDINE-4,6-DICARBOXAMIDE
Synonyms:	PYRIMIDINE-4,6-DICARBOXYLIC ACID BIS-(3-METHYL-BENZYLAMIDE)
Formula:	C22 H22 N4 O2
Formal charge:	0
Formula weight:	374.436 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(c2ncnc(C(=O)NCc1cccc(c1)C)c2)NCc3cccc(c3)C
SMILES_CANONICAL	CACTVS	3.341	Cc1cccc(CNC(=O)c2cc(ncn2)C(=O)NCc3cccc(C)c3)c1
SMILES	CACTVS	3.341	Cc1cccc(CNC(=O)c2cc(ncn2)C(=O)NCc3cccc(C)c3)c1
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cc1cccc(c1)CNC(=O)c2cc(ncn2)C(=O)NCc3cccc(c3)C
SMILES	OpenEye OEToolkits	1.5.0	Cc1cccc(c1)CNC(=O)c2cc(ncn2)C(=O)NCc3cccc(c3)C
InChI	InChI	1.03	InChI=1S/C22H22N4O2/c1-15-5-3-7-17(9-15)12-23-21(27)19-11-20(26-14-25-19)22(28)24-13-18-8-4-6-16(2)10-18/h3-11,14H,12-13H2,1-2H3,(H,23,27)(H,24,28)
InChIKey	InChI	1.03	GTBUZLPQANSGGE-UHFFFAOYSA-N

223790

건을2024-08-14부터공개중

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