![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
M04 : Summary
Code ![](/pdbe/static/images/help.png)
|
M04
|
One-letter code ![](/pdbe/static/images/help.png)
|
X
|
Molecule name ![](/pdbe/static/images/help.png)
|
1-[4-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine
|
Systematic names ![](/pdbe/static/images/help.png)
|
|
Formula ![](/pdbe/static/images/help.png)
|
C19 H22 Cl N5
|
Formal charge ![](/pdbe/static/images/help.png)
|
0
|
Molecular weight ![](/pdbe/static/images/help.png)
|
355.864 Da
|
SMILES ![](/pdbe/static/images/help.png)
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
10.04 |
Clc1ccc(cc1)CC4(CCN(c2ncnc3c2ccn3)CC4)CN |
SMILES
|
CACTVS |
3.341 |
NCC1(CCN(CC1)c2ncnc3[nH]ccc23)Cc4ccc(Cl)cc4 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
c1cc(ccc1CC2(CCN(CC2)c3c4cc[nH]c4ncn3)CN)Cl |
Canonical SMILES
|
CACTVS |
3.341 |
NCC1(CCN(CC1)c2ncnc3[nH]ccc23)Cc4ccc(Cl)cc4 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
c1cc(ccc1CC2(CCN(CC2)c3c4cc[nH]c4ncn3)CN)Cl |
|
IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C19H22ClN5/c20-15-3-1-14(2-4-15)11-19(12-21)6-9-25(10-7-19)18-16-5-8-22-17(16)23-13-24-18/h1-5,8,13H,6-7,9-12,21H2,(H,22,23,24) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | KCWPSUKJCKZEAO-UHFFFAOYSA-N |
|
wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
|
47 (25 without Hydrogen)
|
Polymer type ![](/pdbe/static/images/help.png)
|
Bound ligand
|
Type description ![](/pdbe/static/images/help.png)
|
non-polymer
|
Type code ![](/pdbe/static/images/help.png)
|
|
Is modified ![](/pdbe/static/images/help.png)
|
No
|
Standard parent ![](/pdbe/static/images/help.png)
|
Not Assigned
|
Defined at ![](/pdbe/static/images/help.png)
|
2008-02-08
|
Last modified at ![](/pdbe/static/images/help.png)
|
2011-06-04
|
Status ![](/pdbe/static/images/help.png)
|
Released
|
Obsoleted ![](/pdbe/static/images/help.png)
|
Not Assigned
|
|