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Summary Geometry Related PDB entries

R89

Summary

Name:	11-[(3-chlorophenyl)methyl]-7-[[4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.0^{2,6}]trideca-1(9),3,5-trien-8-one
Formula:	C24 H20 Cl F3 N4 O
Formal charge:	0
Formula weight:	472.89 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	11-[(3-chlorophenyl)methyl]-7-[[4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.0^{2,6}]trideca-1(9),3,5-trien-8-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C24H20ClF3N4O/c25-19-3-1-2-17(12-19)13-30-10-8-21-20(15-30)22(33)32(23-29-9-11-31(21)23)14-16-4-6-18(7-5-16)24(26,27)28/h1-7,9,11-12H,8,10,13-15H2
InChIKey	InChI	1.06	YLOGPPCKNRATOS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	FC(F)(F)c1ccc(CN2C(=O)C3=C(CCN(Cc4cccc(Cl)c4)C3)n5ccnc25)cc1
SMILES	CACTVS	3.385	FC(F)(F)c1ccc(CN2C(=O)C3=C(CCN(Cc4cccc(Cl)c4)C3)n5ccnc25)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)Cl)CN2CCC3=C(C2)C(=O)N(c4n3ccn4)Cc5ccc(cc5)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)Cl)CN2CCC3=C(C2)C(=O)N(c4n3ccn4)Cc5ccc(cc5)C(F)(F)F

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