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Summary Geometry Related PDB entries

3BJ

Summary

Name:	N-(1H-benzimidazol-2-ylmethyl)-N'-(2,4-dichlorophenyl)-6-(morpholin-4-yl)-1,3,5-triazine-2,4-diamine
Formula:	C21 H20 Cl2 N8 O
Formal charge:	0
Formula weight:	471.343 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(1H-benzimidazol-2-ylmethyl)-N'-(2,4-dichlorophenyl)-6-(morpholin-4-yl)-1,3,5-triazine-2,4-diamine
OpenEye OEToolkits	1.7.6	N2-(1H-benzimidazol-2-ylmethyl)-N4-(2,4-dichlorophenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccc(c(Cl)c1)Nc2nc(nc(n2)NCc4nc3ccccc3n4)N5CCOCC5
InChI	InChI	1.03	InChI=1S/C21H20Cl2N8O/c22-13-5-6-15(14(23)11-13)27-20-28-19(29-21(30-20)31-7-9-32-10-8-31)24-12-18-25-16-3-1-2-4-17(16)26-18/h1-6,11H,7-10,12H2,(H,25,26)(H2,24,27,28,29,30)
InChIKey	InChI	1.03	PFJXETPWVKVWSZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1ccc(Nc2nc(NCc3[nH]c4ccccc4n3)nc(n2)N5CCOCC5)c(Cl)c1
SMILES	CACTVS	3.385	Clc1ccc(Nc2nc(NCc3[nH]c4ccccc4n3)nc(n2)N5CCOCC5)c(Cl)c1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1ccc2c(c1)[nH]c(n2)CNc3nc(nc(n3)N4CCOCC4)Nc5ccc(cc5Cl)Cl
SMILES	OpenEye OEToolkits	1.7.6	c1ccc2c(c1)[nH]c(n2)CNc3nc(nc(n3)N4CCOCC4)Nc5ccc(cc5Cl)Cl

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PDB entries from 2024-10-09

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