Chemical Components in the PDB

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T9R : Summary

Code

T9R

One-letter code

X

Molecule name

N-[(4-hydroxyphenyl)methyl]adenosine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(4-hydroxyphenyl)methyl]adenosine
OpenEye OEToolkits 2.0.7 (2~{R},3~{S},4~{R},5~{R})-2-(hydroxymethyl)-5-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol

Formula

C17 H19 N5 O5

Formal charge

0

Molecular weight

373.363 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Oc1ccc(cc1)CNc1ncnc2c1ncn2C1OC(CO)C(O)C1O
SMILES CACTVS 3.385 OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(NCc4ccc(O)cc4)ncnc23
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1CNc2c3c(ncn2)n(cn3)C4C(C(C(O4)CO)O)O)O
Canonical SMILES CACTVS 3.385 OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCc4ccc(O)cc4)ncnc23
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)O

IUPAC InChI

InChI=1S/C17H19N5O5/c23-6-11-13(25)14(26)17(27-11)22-8-21-12-15(19-7-20-16(12)22)18-5-9-1-3-10(24)4-2-9/h1-4,7-8,11,13-14,17,23-26H,5-6H2,(H,18,19,20)/t11-,13-,14-,17-/m1/s1

IUPAC InChI key

UGVIXKXYLBAZND-LSCFUAHRSA-N
T9R

wwPDB Information

Atom count

46 (27 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