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Summary Geometry Related PDB entries

ZS4

Summary

Name:	2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-1H-benzimidazole
Formula:	C19 H21 F2 N7 O2
Formal charge:	0
Formula weight:	417.413 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-1H-benzimidazole
OpenEye OEToolkits	1.6.1	2-(difluoromethyl)-1-[4,6-di(morpholin-4-yl)-1,3,5-triazin-2-yl]benzimidazole

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	FC(F)c2nc1ccccc1n2c3nc(nc(n3)N4CCOCC4)N5CCOCC5
SMILES_CANONICAL	CACTVS	3.352	FC(F)c1nc2ccccc2n1c3nc(nc(n3)N4CCOCC4)N5CCOCC5
SMILES	CACTVS	3.352	FC(F)c1nc2ccccc2n1c3nc(nc(n3)N4CCOCC4)N5CCOCC5
SMILES_CANONICAL	OpenEye OEToolkits	1.6.1	c1ccc2c(c1)nc(n2c3nc(nc(n3)N4CCOCC4)N5CCOCC5)C(F)F
SMILES	OpenEye OEToolkits	1.6.1	c1ccc2c(c1)nc(n2c3nc(nc(n3)N4CCOCC4)N5CCOCC5)C(F)F
InChI	InChI	1.03	InChI=1S/C19H21F2N7O2/c20-15(21)16-22-13-3-1-2-4-14(13)28(16)19-24-17(26-5-9-29-10-6-26)23-18(25-19)27-7-11-30-12-8-27/h1-4,15H,5-12H2
InChIKey	InChI	1.03	HGVNLRPZOWWDKD-UHFFFAOYSA-N

227344

数据于2024-11-13公开中

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