Chemical Components in the PDB

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3P1 : Summary

Code

3P1

One-letter code

X

Molecule name

8-[(quinolin-2-ylmethyl)amino]adenosine

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.6.1 (2R,3R,4S,5R)-2-[6-azanyl-8-(quinolin-2-ylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

Formula

C20 H21 N7 O4

Formal charge

0

Molecular weight

423.425 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.352 Nc1ncnc2n([CH]3O[CH](CO)[CH](O)[CH]3O)c(NCc4ccc5ccccc5n4)nc12
SMILES OpenEye OEToolkits 1.7.0 c1ccc2c(c1)ccc(n2)CNc3nc4c(ncnc4n3C5C(C(C(O5)CO)O)O)N
Canonical SMILES CACTVS 3.352 Nc1ncnc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(NCc4ccc5ccccc5n4)nc12
Canonical SMILES OpenEye OEToolkits 1.7.0 c1ccc2c(c1)ccc(n2)CNc3nc4c(ncnc4n3[C@H]5[C@@H]([C@@H]([C@H](O5)CO)O)O)N

IUPAC InChI

InChI=1S/C20H21N7O4/c21-17-14-18(24-9-23-17)27(19-16(30)15(29)13(8-28)31-19)20(26-14)22-7-11-6-5-10-3-1-2-4-12(10)25-11/h1-6,9,13,15-16,19,28-30H,7-8H2,(H,22,26)(H2,21,23,24)/t13-,15-,16-,19-/m1/s1

IUPAC InChI key

NAHSCHKAPXMNFP-NVQRDWNXSA-N
3P1

wwPDB Information

Atom count

52 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-01-25

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned