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Summary Geometry Related PDB entries

T14

Summary

Name:	3-{7-(trifluoromethyl)-5-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl}-1-oxa-2-azaspiro[4.5]dec-2-ene
Formula:	C23 H19 F6 N3 O
Formal charge:	0
Formula weight:	467.407 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-{7-(trifluoromethyl)-5-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl}-1-oxa-2-azaspiro[4.5]dec-2-ene
OpenEye OEToolkits	2.0.7	3-[7-(trifluoromethyl)-5-[2-(trifluoromethyl)phenyl]-1~{H}-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(F)(F)(c1ccccc1c5cc(C(F)(F)F)c4nc(C=2CC3(ON=2)CCCCC3)nc4c5)F
InChI	InChI	1.03	InChI=1S/C23H19F6N3O/c24-22(25,26)15-7-3-2-6-14(15)13-10-16(23(27,28)29)19-17(11-13)30-20(31-19)18-12-21(33-32-18)8-4-1-5-9-21/h2-3,6-7,10-11H,1,4-5,8-9,12H2,(H,30,31)
InChIKey	InChI	1.03	VSMFCZZEKTVDHM-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	FC(F)(F)c1cc(cc2nc([nH]c12)C3=NOC4(CCCCC4)C3)c5ccccc5C(F)(F)F
SMILES	CACTVS	3.385	FC(F)(F)c1cc(cc2nc([nH]c12)C3=NOC4(CCCCC4)C3)c5ccccc5C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(c(c1)c2cc(c3c(c2)nc([nH]3)C4=NOC5(C4)CCCCC5)C(F)(F)F)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(c(c1)c2cc(c3c(c2)nc([nH]3)C4=NOC5(C4)CCCCC5)C(F)(F)F)C(F)(F)F

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PDB entries from 2024-10-09

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