3BH

(2R,3R,4S,5R)-2-(6,8-diaminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

Created:	2009-01-28
Last modified:	2021-03-01

Find Related PDB Entry
3 entries where 3BH is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	34
Chiral Atom Count	4
Bond Count	36
Aromatic Bond Count	10

2D diagram of 3BH

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	(2R,3R,4S,5R)-2-(6,8-diaminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Synonyms	8-aminoadenosine
Systematic Name (OpenEye OEToolkits)	(2R,3R,4S,5R)-2-(6,8-diaminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Formula	C₁₀ H₁₄ N₆ O₄
Molecular Weight	282.256
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	n2c1c(ncnc1n(c2N)C3OC(C(O)C3O)CO)N
SMILES	CACTVS	3.341	Nc1nc2c(N)ncnc2n1[CH]3O[CH](CO)[CH](O)[CH]3O
SMILES	OpenEye OEToolkits	1.5.0	c1nc(c2c(n1)n(c(n2)N)C3C(C(C(O3)CO)O)O)N
Canonical SMILES	CACTVS	3.341	Nc1nc2c(N)ncnc2n1[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1nc(c2c(n1)n(c(n2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
InChI	InChI	1.03	InChI=1S/C10H14N6O4/c11-7-4-8(14-2-13-7)16(10(12)15-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,15)(H2,11,13,14)/t3-,5-,6-,9-/m1/s1
InChIKey	InChI	1.03	DVGWFQILDUEEGX-UUOKFMHZSA-N

Related Resource References

Resource Name	Reference
PubChem	96851
ChEMBL	CHEMBL516197
CCDC/CSD	LEBLOW

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.