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Summary Geometry Related PDB entries

560

Summary

Name:	5-[(3R)-3-{7-[4-(aminomethyl)phenyl]-2H-1,3-benzodioxol-5-yl}but-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine
Formula:	C24 H25 N5 O2
Formal charge:	0
Formula weight:	415.488 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-[(3R)-3-{7-[4-(aminomethyl)phenyl]-2H-1,3-benzodioxol-5-yl}but-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine
OpenEye OEToolkits	2.0.7	5-[(3~{R})-3-[7-[4-(aminomethyl)phenyl]-1,3-benzodioxol-5-yl]but-1-ynyl]-6-ethyl-pyrimidine-2,4-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CCc1nc(N)nc(N)c1C#CC(C)c1cc2OCOc2c(c1)c1ccc(CN)cc1
InChI	InChI	1.03	InChI=1S/C24H25N5O2/c1-3-20-18(23(26)29-24(27)28-20)9-4-14(2)17-10-19(22-21(11-17)30-13-31-22)16-7-5-15(12-25)6-8-16/h5-8,10-11,14H,3,12-13,25H2,1-2H3,(H4,26,27,28,29)/t14-/m0/s1
InChIKey	InChI	1.03	IIAMZXQFRCVQRC-AWEZNQCLSA-N
SMILES_CANONICAL	CACTVS	3.385	CCc1nc(N)nc(N)c1C#C[C@H](C)c2cc3OCOc3c(c2)c4ccc(CN)cc4
SMILES	CACTVS	3.385	CCc1nc(N)nc(N)c1C#C[CH](C)c2cc3OCOc3c(c2)c4ccc(CN)cc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCc1c(c(nc(n1)N)N)C#C[C@H](C)c2cc(c3c(c2)OCO3)c4ccc(cc4)CN
SMILES	OpenEye OEToolkits	2.0.7	CCc1c(c(nc(n1)N)N)C#CC(C)c2cc(c3c(c2)OCO3)c4ccc(cc4)CN

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