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Summary Geometry Related PDB entries

VKM

Summary

Name:	1-({3-[(3R,5R)-5-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl}methyl)-7-methyl-1,7-dihydro-6H-purin-6-one
Formula:	C19 H17 F N6 O3
Formal charge:	0
Formula weight:	396.375 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-({3-[(3R,5R)-5-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl}methyl)-7-methyl-1,7-dihydro-6H-purin-6-one
OpenEye OEToolkits	2.0.7	1-[[3-[(3~{R},5~{R})-5-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methyl-purin-6-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cn5c4C(N(Cc3nc(C2CC(c1ccc(cc1)F)OC2)no3)C=Nc4nc5)=O
InChI	InChI	1.03	InChI=1S/C19H17FN6O3/c1-25-9-21-18-16(25)19(27)26(10-22-18)7-15-23-17(24-29-15)12-6-14(28-8-12)11-2-4-13(20)5-3-11/h2-5,9-10,12,14H,6-8H2,1H3/t12-,14+/m0/s1
InChIKey	InChI	1.03	KVSPYEYQFMGJNK-GXTWGEPZSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1cnc2N=CN(Cc3onc(n3)[C@@H]4CO[C@H](C4)c5ccc(F)cc5)C(=O)c12
SMILES	CACTVS	3.385	Cn1cnc2N=CN(Cc3onc(n3)[CH]4CO[CH](C4)c5ccc(F)cc5)C(=O)c12
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cn1cnc2c1C(=O)N(C=N2)Cc3nc(no3)[C@H]4C[C@@H](OC4)c5ccc(cc5)F
SMILES	OpenEye OEToolkits	2.0.7	Cn1cnc2c1C(=O)N(C=N2)Cc3nc(no3)C4CC(OC4)c5ccc(cc5)F

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