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Summary Geometry Related PDB entries

994

Summary

Name:	4-(2-anilinopyridin-3-yl)-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazin-2-amine
Formula:	C23 H22 N6 O3
Formal charge:	0
Formula weight:	430.459 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	4-[2-(phenylamino)pyridin-3-yl]-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazin-2-amine
OpenEye OEToolkits	1.5.0	4-(2-phenylazanylpyridin-3-yl)-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazin-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	n1cnc(nc1c3cccnc3Nc2ccccc2)Nc4cc(OC)c(OC)c(OC)c4
SMILES_CANONICAL	CACTVS	3.341	COc1cc(Nc2ncnc(n2)c3cccnc3Nc4ccccc4)cc(OC)c1OC
SMILES	CACTVS	3.341	COc1cc(Nc2ncnc(n2)c3cccnc3Nc4ccccc4)cc(OC)c1OC
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	COc1cc(cc(c1OC)OC)Nc2ncnc(n2)c3cccnc3Nc4ccccc4
SMILES	OpenEye OEToolkits	1.5.0	COc1cc(cc(c1OC)OC)Nc2ncnc(n2)c3cccnc3Nc4ccccc4
InChI	InChI	1.03	InChI=1S/C23H22N6O3/c1-30-18-12-16(13-19(31-2)20(18)32-3)28-23-26-14-25-22(29-23)17-10-7-11-24-21(17)27-15-8-5-4-6-9-15/h4-14H,1-3H3,(H,24,27)(H,25,26,28,29)
InChIKey	InChI	1.03	YRSYWYSGZPRSOP-UHFFFAOYSA-N

218500

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