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Summary Geometry Related PDB entries

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Summary

Name:	6-ethyl-5-[3-(3,4,5-trimethoxyphenyl)prop-1-yn-1-yl]pyrimidine-2,4-diamine
Formula:	C18 H22 N4 O3
Formal charge:	0
Formula weight:	342.392 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	11.02	6-ethyl-5-[3-(3,4,5-trimethoxyphenyl)prop-1-yn-1-yl]pyrimidine-2,4-diamine
OpenEye OEToolkits	1.6.1	6-ethyl-5-[3-(3,4,5-trimethoxyphenyl)prop-1-ynyl]pyrimidine-2,4-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	11.02	n2c(c(C#CCc1cc(OC)c(OC)c(OC)c1)c(nc2N)N)CC
SMILES_CANONICAL	CACTVS	3.352	CCc1nc(N)nc(N)c1C#CCc2cc(OC)c(OC)c(OC)c2
SMILES	CACTVS	3.352	CCc1nc(N)nc(N)c1C#CCc2cc(OC)c(OC)c(OC)c2
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	CCc1c(c(nc(n1)N)N)C#CCc2cc(c(c(c2)OC)OC)OC
SMILES	OpenEye OEToolkits	1.7.0	CCc1c(c(nc(n1)N)N)C#CCc2cc(c(c(c2)OC)OC)OC
InChI	InChI	1.03	InChI=1S/C18H22N4O3/c1-5-13-12(17(19)22-18(20)21-13)8-6-7-11-9-14(23-2)16(25-4)15(10-11)24-3/h9-10H,5,7H2,1-4H3,(H4,19,20,21,22)
InChIKey	InChI	1.03	VPNXKXUNASBBLU-UHFFFAOYSA-N

222926

數據於2024-07-24公開中

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