Chemical Components in the PDB

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T9I : Summary

Code

T9I

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(1R)-2,3-dihydro-1H-inden-1-yl]adenosine
OpenEye OEToolkits 2.0.7 (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

Formal charge

0

Molecular weight

383.401 Da

SMILES

TypeProgramVersionDescriptor
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

IUPAC InChI

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

IUPAC InChI key

FSKMJUWPFLDDRS-BYMDKACISA-N
T9I

wwPDB Information

Atom count

49 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-07-20

Last modified at

2023-01-06

Status

Released

Obsoleted

Not Assigned