Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

M05 : Summary

Code

M05

One-letter code

X

Molecule name

4-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-aminium

Systematic names

ProgramVersionName
ACDLabs 10.04 4-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-aminium
OpenEye OEToolkits 1.5.0 [4-[(4-chlorophenyl)methyl]-1-(7H-pyrrolo[3,2-e]pyrimidin-4-yl)piperidin-4-yl]azanium

Formula

C18 H21 Cl N5

Formal charge

1

Molecular weight

342.846 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc1ccc(cc1)CC4(CCN(c2ncnc3c2ccn3)CC4)[NH3+]
SMILES CACTVS 3.341 [NH3+]C1(CCN(CC1)c2ncnc3[nH]ccc23)Cc4ccc(Cl)cc4
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1CC2(CCN(CC2)c3c4cc[nH]c4ncn3)[NH3+])Cl
Canonical SMILES CACTVS 3.341 [NH3+]C1(CCN(CC1)c2ncnc3[nH]ccc23)Cc4ccc(Cl)cc4
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1CC2(CCN(CC2)c3c4cc[nH]c4ncn3)[NH3+])Cl

IUPAC InChI

InChI=1S/C18H20ClN5/c19-14-3-1-13(2-4-14)11-18(20)6-9-24(10-7-18)17-15-5-8-21-16(15)22-12-23-17/h1-5,8,12H,6-7,9-11,20H2,(H,21,22,23)/p+1

IUPAC InChI key

RZIDZIGAXXNODG-UHFFFAOYSA-O
M05

wwPDB Information

Atom count

45 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

Is modified

No

Standard parent

Not Assigned

Defined at

2008-02-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned