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Summary Geometry Related PDB entries

C50

Summary

Name:	1-[3-(2,3-dichlorophenoxy)propoxy]-6,6-dimethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine
Formula:	C14 H19 Cl2 N5 O2
Formal charge:	0
Formula weight:	360.239 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-[3-(2,3-dichlorophenoxy)propoxy]-6,6-dimethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine
OpenEye OEToolkits	1.7.0	1-[3-(2,3-dichlorophenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc2cccc(OCCCON1C(=NC(=NC1(C)C)N)N)c2Cl
SMILES_CANONICAL	CACTVS	3.370	CC1(C)N=C(N)N=C(N)N1OCCCOc2cccc(Cl)c2Cl
SMILES	CACTVS	3.370	CC1(C)N=C(N)N=C(N)N1OCCCOc2cccc(Cl)c2Cl
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	CC1(N=C(N=C(N1OCCCOc2cccc(c2Cl)Cl)N)N)C
SMILES	OpenEye OEToolkits	1.7.0	CC1(N=C(N=C(N1OCCCOc2cccc(c2Cl)Cl)N)N)C
InChI	InChI	1.03	InChI=1S/C14H19Cl2N5O2/c1-14(2)20-12(17)19-13(18)21(14)23-8-4-7-22-10-6-3-5-9(15)11(10)16/h3,5-6H,4,7-8H2,1-2H3,(H4,17,18,19,20)
InChIKey	InChI	1.03	ZEXYNHJGHHPEOL-UHFFFAOYSA-N

218853

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