![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
OYB : Summary
Code ![](/pdbe/static/images/help.png)
|
OYB
|
One-letter code ![](/pdbe/static/images/help.png)
|
X
|
Molecule name ![](/pdbe/static/images/help.png)
|
~{N}4-[3-(4-methoxyphenyl)-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl]cyclohexane-1,4-diamine
|
Systematic names ![](/pdbe/static/images/help.png)
|
|
Formula ![](/pdbe/static/images/help.png)
|
C17 H21 N7 O
|
Formal charge ![](/pdbe/static/images/help.png)
|
0
|
Molecular weight ![](/pdbe/static/images/help.png)
|
339.395 Da
|
SMILES ![](/pdbe/static/images/help.png)
|
Type | Program | Version | Descriptor |
SMILES
|
CACTVS |
3.385 |
COc1ccc(cc1)n2nnc3cnc(N[CH]4CC[CH](N)CC4)nc23 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
COc1ccc(cc1)n2c3c(cnc(n3)NC4CCC(CC4)N)nn2 |
Canonical SMILES
|
CACTVS |
3.385 |
COc1ccc(cc1)n2nnc3cnc(N[C@H]4CC[C@H](N)CC4)nc23 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
COc1ccc(cc1)n2c3c(cnc(n3)NC4CCC(CC4)N)nn2 |
|
IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C17H21N7O/c1-25-14-8-6-13(7-9-14)24-16-15(22-23-24)10-19-17(21-16)20-12-4-2-11(18)3-5-12/h6-12H,2-5,18H2,1H3,(H,19,20,21)/t11-,12- |
IUPAC InChI key ![](/pdbe/static/images/help.png) | OYCSZJFCBXZCDD-HAQNSBGRSA-N |
|
wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
|
46 (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)
|
HETAIN
|
Is modified ![](/pdbe/static/images/help.png)
|
No
|
Standard parent ![](/pdbe/static/images/help.png)
|
Not Assigned
|
Defined at ![](/pdbe/static/images/help.png)
|
2020-04-07
|
Last modified at ![](/pdbe/static/images/help.png)
|
2020-09-18
|
Status ![](/pdbe/static/images/help.png)
|
Released
|
Obsoleted ![](/pdbe/static/images/help.png)
|
Not Assigned
|
|