T9I

N-[(1R)-2,3-dihydro-1H-inden-1-yl]adenosine

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

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1 entries where T9I is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	49
Chiral Atom Count	5
Bond Count	53
Aromatic Bond Count	16

2D diagram of T9I

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Chemical Component Summary
Name	N-[(1R)-2,3-dihydro-1H-inden-1-yl]adenosine
Systematic Name (OpenEye OEToolkits)	(2~{R},3~{R},4~{S},5~{R})-2-[6-[[(1~{R})-2,3-dihydro-1~{H}-inden-1-yl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
Formula	C₁₉ H₂₁ N₅ O₄
Molecular Weight	383.401
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OCC1OC(n2cnc3c(NC4CCc5ccccc54)ncnc32)C(O)C1O
SMILES	CACTVS	3.385	OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N[CH]4CCc5ccccc45)ncnc23
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)CCC2Nc3c4c(ncn3)n(cn4)C5C(C(C(O5)CO)O)O
Canonical SMILES	CACTVS	3.385	OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N[C@@H]4CCc5ccccc45)ncnc23
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)CC[C@H]2Nc3c4c(ncn3)n(cn4)[C@H]5[C@@H]([C@@H]([C@H](O5)CO)O)O
InChI	InChI	1.06	InChI=1S/C19H21N5O4/c25-7-13-15(26)16(27)19(28-13)24-9-22-14-17(20-8-21-18(14)24)23-12-6-5-10-3-1-2-4-11(10)12/h1-4,8-9,12-13,15-16,19,25-27H,5-7H2,(H,20,21,23)/t12-,13-,15-,16-,19-/m1/s1
InChIKey	InChI	1.06	FSKMJUWPFLDDRS-BYMDKACISA-N

Related Resource References

Resource Name	Reference
PubChem	13424663
ChEMBL	CHEMBL2235600

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.