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Summary Geometry Related PDB entries

GMC

Summary

Name:	(2R,3R,4S,5S)-4-AMINO-2-[6-(DIMETHYLAMINO)-9H-PURIN-9-YL]-5-(HYDROXYMETHYL)TETRAHYDRO-3-FURANOL
Synonyms:	6N-DIMETHYL-3'-DEOXY-AMINO-ADENOSINE
Formula:	C12 H18 N6 O3
Formal charge:	0
Formula weight:	294.31 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	3'-amino-3'-deoxy-N,N-dimethyladenosine
OpenEye OEToolkits	1.5.0	(2R,3R,4S,5S)-4-amino-2-(6-dimethylaminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	n2c1c(ncnc1N(C)C)n(c2)C3OC(C(N)C3O)CO
SMILES_CANONICAL	CACTVS	3.341	CN(C)c1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](N)[C@H]3O
SMILES	CACTVS	3.341	CN(C)c1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](N)[CH]3O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CN(C)c1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)N)O
SMILES	OpenEye OEToolkits	1.5.0	CN(C)c1c2c(ncn1)n(cn2)C3C(C(C(O3)CO)N)O
InChI	InChI	1.03	InChI=1S/C12H18N6O3/c1-17(2)10-8-11(15-4-14-10)18(5-16-8)12-9(20)7(13)6(3-19)21-12/h4-7,9,12,19-20H,3,13H2,1-2H3/t6-,7-,9-,12-/m1/s1
InChIKey	InChI	1.03	RYSMHWILUNYBFW-GRIPGOBMSA-N

218500

PDB entries from 2024-04-17

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