3P1

8-[(quinolin-2-ylmethyl)amino]adenosine

Created:	2010-01-25
Last modified:	2011-06-04

Find Related PDB Entry
2 entries where 3P1 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	52
Chiral Atom Count	4
Bond Count	56
Aromatic Bond Count	21

2D diagram of 3P1

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	8-[(quinolin-2-ylmethyl)amino]adenosine
Systematic Name (OpenEye OEToolkits)	(2R,3R,4S,5R)-2-[6-azanyl-8-(quinolin-2-ylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
Formula	C₂₀ H₂₁ N₇ O₄
Molecular Weight	423.425
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.352	Nc1ncnc2n([CH]3O[CH](CO)[CH](O)[CH]3O)c(NCc4ccc5ccccc5n4)nc12
SMILES	OpenEye OEToolkits	1.7.0	c1ccc2c(c1)ccc(n2)CNc3nc4c(ncnc4n3C5C(C(C(O5)CO)O)O)N
Canonical SMILES	CACTVS	3.352	Nc1ncnc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(NCc4ccc5ccccc5n4)nc12
Canonical SMILES	OpenEye OEToolkits	1.7.0	c1ccc2c(c1)ccc(n2)CNc3nc4c(ncnc4n3[C@H]5[C@@H]([C@@H]([C@H](O5)CO)O)O)N
InChI	InChI	1.03	InChI=1S/C20H21N7O4/c21-17-14-18(24-9-23-17)27(19-16(30)15(29)13(8-28)31-19)20(26-14)22-7-11-6-5-10-3-1-2-4-12(10)25-11/h1-6,9,13,15-16,19,28-30H,7-8H2,(H,22,26)(H2,21,23,24)/t13-,15-,16-,19-/m1/s1
InChIKey	InChI	1.03	NAHSCHKAPXMNFP-NVQRDWNXSA-N

Related Resource References

Resource Name	Reference
PubChem	49843461
ChEMBL	CHEMBL1614768

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.