T96

N-[(4-aminophenyl)methyl]adenosine

Created:	2022-07-20
Last modified:	2023-01-11

Find Related PDB Entry
1 entries where T96 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	47
Chiral Atom Count	4
Bond Count	50
Aromatic Bond Count	16

2D diagram of T96

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	N-[(4-aminophenyl)methyl]adenosine
Systematic Name (OpenEye OEToolkits)	(2~{R},3~{R},4~{S},5~{R})-2-[6-[(4-aminophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
Formula	C₁₇ H₂₀ N₆ O₄
Molecular Weight	372.379
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Nc1ccc(cc1)CNc1ncnc2c1ncn2C1OC(CO)C(O)C1O
SMILES	CACTVS	3.385	Nc1ccc(CNc2ncnc3n(cnc23)[CH]4O[CH](CO)[CH](O)[CH]4O)cc1
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1CNc2c3c(ncn2)n(cn3)C4C(C(C(O4)CO)O)O)N
Canonical SMILES	CACTVS	3.385	Nc1ccc(CNc2ncnc3n(cnc23)[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)cc1
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1CNc2c3c(ncn2)n(cn3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)N
InChI	InChI	1.06	InChI=1S/C17H20N6O4/c18-10-3-1-9(2-4-10)5-19-15-12-16(21-7-20-15)23(8-22-12)17-14(26)13(25)11(6-24)27-17/h1-4,7-8,11,13-14,17,24-26H,5-6,18H2,(H,19,20,21)/t11-,13-,14-,17-/m1/s1
InChIKey	InChI	1.06	PMUVNAUPWLXPSA-LSCFUAHRSA-N

Related Resource References

Resource Name	Reference
PubChem	125347
ChEMBL	CHEMBL259188

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.