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Summary Geometry Related PDB entries

5DR

Summary

Name:	6-ethyl-5-[3-(4-methoxybiphenyl-3-yl)prop-1-yn-1-yl]pyrimidine-2,4-diamine
Formula:	C22 H22 N4 O
Formal charge:	0
Formula weight:	358.436 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6-ethyl-5-[3-(4-methoxybiphenyl-3-yl)prop-1-yn-1-yl]pyrimidine-2,4-diamine
OpenEye OEToolkits	1.7.2	6-ethyl-5-[3-(2-methoxy-5-phenyl-phenyl)prop-1-ynyl]pyrimidine-2,4-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n3c(c(C#CCc2cc(c1ccccc1)ccc2OC)c(nc3N)N)CC
InChI	InChI	1.03	InChI=1S/C22H22N4O/c1-3-19-18(21(23)26-22(24)25-19)11-7-10-17-14-16(12-13-20(17)27-2)15-8-5-4-6-9-15/h4-6,8-9,12-14H,3,10H2,1-2H3,(H4,23,24,25,26)
InChIKey	InChI	1.03	LBQMRSNKEUNXMT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	CCc1nc(N)nc(N)c1C#CCc2cc(ccc2OC)c3ccccc3
SMILES	CACTVS	3.370	CCc1nc(N)nc(N)c1C#CCc2cc(ccc2OC)c3ccccc3
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	CCc1c(c(nc(n1)N)N)C#CCc2cc(ccc2OC)c3ccccc3
SMILES	OpenEye OEToolkits	1.7.2	CCc1c(c(nc(n1)N)N)C#CCc2cc(ccc2OC)c3ccccc3

222926

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