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Summary Geometry Related PDB entries

5FI

Summary

Name:	2-{[4-(5-ethylpyrimidin-4-yl)piperazin-1-yl]methyl}-5-(trifluoromethyl)-1H-benzimidazole
Formula:	C19 H21 F3 N6
Formal charge:	0
Formula weight:	390.405 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-{[4-(5-ethylpyrimidin-4-yl)piperazin-1-yl]methyl}-5-(trifluoromethyl)-1H-benzimidazole
OpenEye OEToolkits	1.7.6	2-[[4-(5-ethylpyrimidin-4-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1H-benzimidazole

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c1cc2nc(nc2cc1)CN4CCN(c3ncncc3CC)CC4
InChI	InChI	1.03	InChI=1S/C19H21F3N6/c1-2-13-10-23-12-24-18(13)28-7-5-27(6-8-28)11-17-25-15-4-3-14(19(20,21)22)9-16(15)26-17/h3-4,9-10,12H,2,5-8,11H2,1H3,(H,25,26)
InChIKey	InChI	1.03	FBLPQCAQRNSVHB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	CCc1cncnc1N2CCN(CC2)Cc3[nH]c4ccc(cc4n3)C(F)(F)F
SMILES	CACTVS	3.370	CCc1cncnc1N2CCN(CC2)Cc3[nH]c4ccc(cc4n3)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CCc1cncnc1N2CCN(CC2)Cc3[nH]c4ccc(cc4n3)C(F)(F)F
SMILES	OpenEye OEToolkits	1.7.6	CCc1cncnc1N2CCN(CC2)Cc3[nH]c4ccc(cc4n3)C(F)(F)F

227344

數據於2024-11-13公開中

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