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Summary Geometry Related PDB entries

AK8

Summary

Name:	1-[3-methyl-4-({3-[2-(methylamino)pyrimidin-4-yl]pyridin-2-yl}oxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
Formula:	C25 H21 F3 N6 O2
Formal charge:	0
Formula weight:	494.468 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	1-[3-methyl-4-({3-[2-(methylamino)pyrimidin-4-yl]pyridin-2-yl}oxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
OpenEye OEToolkits	1.5.0	1-[3-methyl-4-[3-(2-methylaminopyrimidin-4-yl)pyridin-2-yl]oxy-phenyl]-3-[3-(trifluoromethyl)phenyl]urea

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	FC(F)(F)c1cc(ccc1)NC(=O)Nc4ccc(Oc3ncccc3c2nc(ncc2)NC)c(c4)C
SMILES_CANONICAL	CACTVS	3.341	CNc1nccc(n1)c2cccnc2Oc3ccc(NC(=O)Nc4cccc(c4)C(F)(F)F)cc3C
SMILES	CACTVS	3.341	CNc1nccc(n1)c2cccnc2Oc3ccc(NC(=O)Nc4cccc(c4)C(F)(F)F)cc3C
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cc1cc(ccc1Oc2c(cccn2)c3ccnc(n3)NC)NC(=O)Nc4cccc(c4)C(F)(F)F
SMILES	OpenEye OEToolkits	1.5.0	Cc1cc(ccc1Oc2c(cccn2)c3ccnc(n3)NC)NC(=O)Nc4cccc(c4)C(F)(F)F
InChI	InChI	1.03	InChI=1S/C25H21F3N6O2/c1-15-13-18(33-24(35)32-17-6-3-5-16(14-17)25(26,27)28)8-9-21(15)36-22-19(7-4-11-30-22)20-10-12-31-23(29-2)34-20/h3-14H,1-2H3,(H,29,31,34)(H2,32,33,35)
InChIKey	InChI	1.03	INFGJUQNPPGDNS-UHFFFAOYSA-N

219869

PDB entries from 2024-05-15

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