Chemical Components in the PDB

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Q8C : Summary

Code

Q8C

One-letter code

X

Molecule name

N-benzyladenosine

Systematic names

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

Formula

C17 H19 N5 O4

Formal charge

0

Molecular weight

357.364 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OCC1OC(n2cnc3c(NCc4ccccc4)ncnc32)C(O)C1O
SMILES CACTVS 3.385 OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(NCc4ccccc4)ncnc23
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)CNc2c3c(ncn2)n(cn3)C4C(C(C(O4)CO)O)O
Canonical SMILES CACTVS 3.385 OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCc4ccccc4)ncnc23
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)CNc2c3c(ncn2)n(cn3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O

IUPAC InChI

InChI=1S/C17H19N5O4/c23-7-11-13(24)14(25)17(26-11)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-25H,6-7H2,(H,18,19,20)/t11-,13-,14-,17-/m1/s1

IUPAC InChI key

MRPKNNSABYPGBF-LSCFUAHRSA-N
Q8C

wwPDB Information

Atom count

45 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-06-01

Last modified at

2023-01-06

Status

Released

Obsoleted

Not Assigned