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Summary Geometry Related PDB entries

65J

Summary

Name:	7-ethyl-6-[(3-methoxyphenyl)sulfanyl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
Formula:	C16 H19 N5 O S
Formal charge:	0
Formula weight:	329.42 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	7-ethyl-6-[(3-methoxyphenyl)sulfanyl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
OpenEye OEToolkits	2.0.4	7-ethyl-6-(3-methoxyphenyl)sulfanyl-5-methyl-pyrrolo[2,3-d]pyrimidine-2,4-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c12n(CC)c(c(c1c(N)nc(n2)N)C)Sc3cc(ccc3)OC
InChI	InChI	1.03	InChI=1S/C16H19N5OS/c1-4-21-14-12(13(17)19-16(18)20-14)9(2)15(21)23-11-7-5-6-10(8-11)22-3/h5-8H,4H2,1-3H3,(H4,17,18,19,20)
InChIKey	InChI	1.03	ULDSMDKWSKBCEI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCn1c(Sc2cccc(OC)c2)c(C)c3c(N)nc(N)nc13
SMILES	CACTVS	3.385	CCn1c(Sc2cccc(OC)c2)c(C)c3c(N)nc(N)nc13
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	CCn1c2c(c(c1Sc3cccc(c3)OC)C)c(nc(n2)N)N
SMILES	OpenEye OEToolkits	2.0.4	CCn1c2c(c(c1Sc3cccc(c3)OC)C)c(nc(n2)N)N

223166

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