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Summary Geometry Related PDB entries

STJ

Summary

Name:	3-(6-{[4-(trifluoromethoxy)phenyl]amino}pyrimidin-4-yl)benzamide
Formula:	C18 H13 F3 N4 O2
Formal charge:	0
Formula weight:	374.317 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	11.02	3-(6-{[4-(trifluoromethoxy)phenyl]amino}pyrimidin-4-yl)benzamide
OpenEye OEToolkits	1.6.1	3-[6-[[4-(trifluoromethoxy)phenyl]amino]pyrimidin-4-yl]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	11.02	FC(F)(F)Oc1ccc(cc1)Nc3ncnc(c2cc(C(=O)N)ccc2)c3
SMILES_CANONICAL	CACTVS	3.352	NC(=O)c1cccc(c1)c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2
SMILES	CACTVS	3.352	NC(=O)c1cccc(c1)c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	c1cc(cc(c1)C(=O)N)c2cc(ncn2)Nc3ccc(cc3)OC(F)(F)F
SMILES	OpenEye OEToolkits	1.7.0	c1cc(cc(c1)C(=O)N)c2cc(ncn2)Nc3ccc(cc3)OC(F)(F)F
InChI	InChI	1.03	InChI=1S/C18H13F3N4O2/c19-18(20,21)27-14-6-4-13(5-7-14)25-16-9-15(23-10-24-16)11-2-1-3-12(8-11)17(22)26/h1-10H,(H2,22,26)(H,23,24,25)
InChIKey	InChI	1.03	WEVYNIUIFUYDGI-UHFFFAOYSA-N

226262

PDB entries from 2024-10-16

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