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Summary Geometry Related PDB entries

65H

Summary

Name:	6-[(4-methoxyphenyl)sulfanyl]-5,7-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
Formula:	C15 H17 N5 O S
Formal charge:	0
Formula weight:	315.393 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c12nc(nc(c1c(C)c(n2C)Sc3ccc(OC)cc3)N)N
InChI	InChI	1.03	InChI=1S/C15H17N5OS/c1-8-11-12(16)18-15(17)19-13(11)20(2)14(8)22-10-6-4-9(21-3)5-7-10/h4-7H,1-3H3,(H4,16,17,18,19)
InChIKey	InChI	1.03	OKWZEJPRXOZLRD-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(Sc2n(C)c3nc(N)nc(N)c3c2C)cc1
SMILES	CACTVS	3.385	COc1ccc(Sc2n(C)c3nc(N)nc(N)c3c2C)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	Cc1c2c(nc(nc2n(c1Sc3ccc(cc3)OC)C)N)N
SMILES	OpenEye OEToolkits	2.0.4	Cc1c2c(nc(nc2n(c1Sc3ccc(cc3)OC)C)N)N

222415

PDB entries from 2024-07-10

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