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Summary Geometry Related PDB entries

M59

Summary

Name:	[(1S,3S,4S)-3-(6-amino-9H-purin-9-yl)bicyclo[2.2.1]hept-1-yl]methanol
Formula:	C13 H17 N5 O
Formal charge:	0
Formula weight:	259.307 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	[(1S,3S,4S)-3-(6-amino-9H-purin-9-yl)bicyclo[2.2.1]hept-1-yl]methanol
OpenEye OEToolkits	1.9.2	[(1S,2S,4S)-2-(6-aminopurin-9-yl)-4-bicyclo[2.2.1]heptanyl]methanol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n1c(c2ncn(c2nc1)C4CC3(CO)CCC4C3)N
InChI	InChI	1.03	InChI=1S/C13H17N5O/c14-11-10-12(16-6-15-11)18(7-17-10)9-4-13(5-19)2-1-8(9)3-13/h6-9,19H,1-5H2,(H2,14,15,16)/t8-,9-,13-/m0/s1
InChIKey	InChI	1.03	JHMDCTCOXQJTFX-RVBZMBCESA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1ncnc2n(cnc12)[C@H]3C[C@]4(CO)CC[C@H]3C4
SMILES	CACTVS	3.385	Nc1ncnc2n(cnc12)[CH]3C[C]4(CO)CC[CH]3C4
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1nc(c2c(n1)n(cn2)[C@H]3C[C@@]4(CC[C@H]3C4)CO)N
SMILES	OpenEye OEToolkits	1.9.2	c1nc(c2c(n1)n(cn2)C3CC4(CCC3C4)CO)N

224572

數據於2024-09-04公開中

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