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Summary Geometry Related PDB entries

EDJ

Summary

Name:	2-({5-bromo-2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}oxy)-N-methylbenzene-1-carboximidic acid
Formula:	C21 H21 Br N4 O5
Formal charge:	0
Formula weight:	489.319 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-({5-bromo-2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}oxy)-N-methylbenzene-1-carboximidic acid
OpenEye OEToolkits	2.0.7	2-[5-bromanyl-2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl]oxy-~{N}-methyl-benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(c(Br)cnc(n1)Nc2cc(OC)c(OC)c(OC)c2)Oc3ccccc3/C(O)=N/C
InChI	InChI	1.03	InChI=1S/C21H21BrN4O5/c1-23-19(27)13-7-5-6-8-15(13)31-20-14(22)11-24-21(26-20)25-12-9-16(28-2)18(30-4)17(10-12)29-3/h5-11H,1-4H3,(H,23,27)(H,24,25,26)
InChIKey	InChI	1.03	NEXGBSJERNQRSV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CNC(=O)c1ccccc1Oc2nc(Nc3cc(OC)c(OC)c(OC)c3)ncc2Br
SMILES	CACTVS	3.385	CNC(=O)c1ccccc1Oc2nc(Nc3cc(OC)c(OC)c(OC)c3)ncc2Br
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CNC(=O)c1ccccc1Oc2c(cnc(n2)Nc3cc(c(c(c3)OC)OC)OC)Br
SMILES	OpenEye OEToolkits	2.0.7	CNC(=O)c1ccccc1Oc2c(cnc(n2)Nc3cc(c(c(c3)OC)OC)OC)Br

224931

PDB entries from 2024-09-11

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