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Summary Geometry Related PDB entries

PUZ

Summary

Name:	8-(2,5-DIMETHOXY-BENZYL)-2-FLUORO-9-PENT-9H-PURIN-6-YLAMINE
Formula:	C19 H20 F N5 O2
Formal charge:	0
Formula weight:	369.393 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	8-(2,5-dimethoxybenzyl)-2-fluoro-9-pent-4-yn-1-yl-9H-purin-6-amine
OpenEye OEToolkits	1.5.0	8-[(2,5-dimethoxyphenyl)methyl]-2-fluoro-9-pent-4-ynyl-purin-6-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Fc1nc(c2nc(n(c2n1)CCCC#C)Cc3cc(OC)ccc3OC)N
SMILES_CANONICAL	CACTVS	3.341	COc1ccc(OC)c(Cc2nc3c(N)nc(F)nc3n2CCCC#C)c1
SMILES	CACTVS	3.341	COc1ccc(OC)c(Cc2nc3c(N)nc(F)nc3n2CCCC#C)c1
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	COc1ccc(c(c1)Cc2nc3c(nc(nc3n2CCCC#C)F)N)OC
SMILES	OpenEye OEToolkits	1.5.0	COc1ccc(c(c1)Cc2nc3c(nc(nc3n2CCCC#C)F)N)OC
InChI	InChI	1.03	InChI=1S/C19H20FN5O2/c1-4-5-6-9-25-15(22-16-17(21)23-19(20)24-18(16)25)11-12-10-13(26-2)7-8-14(12)27-3/h1,7-8,10H,5-6,9,11H2,2-3H3,(H2,21,23,24)
InChIKey	InChI	1.03	RMOYVWKKOKERSW-UHFFFAOYSA-N

224931

건을2024-09-11부터공개중

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