![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
JQB : Summary
Code ![](/pdbe/static/images/help.png)
|
JQB
|
One-letter code ![](/pdbe/static/images/help.png)
|
X
|
Molecule name ![](/pdbe/static/images/help.png)
|
5-azanyl-3-[1-[(2-oxidanylpyridin-3-yl)methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
|
Systematic names ![](/pdbe/static/images/help.png)
|
|
Formula ![](/pdbe/static/images/help.png)
|
C18 H14 N6 O
|
Formal charge ![](/pdbe/static/images/help.png)
|
0
|
Molecular weight ![](/pdbe/static/images/help.png)
|
330.343 Da
|
SMILES ![](/pdbe/static/images/help.png)
|
Type | Program | Version | Descriptor |
SMILES
|
CACTVS |
3.385 |
Nc1[nH]nc(c2ccc3ccn(Cc4cccnc4O)c3c2)c1C#N |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
c1cc(c(nc1)O)Cn2ccc3c2cc(cc3)c4c(c([nH]n4)N)C#N |
Canonical SMILES
|
CACTVS |
3.385 |
Nc1[nH]nc(c2ccc3ccn(Cc4cccnc4O)c3c2)c1C#N |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
c1cc(c(nc1)O)Cn2ccc3c2cc(cc3)c4c(c([nH]n4)N)C#N |
|
IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C18H14N6O/c19-9-14-16(22-23-17(14)20)12-4-3-11-5-7-24(15(11)8-12)10-13-2-1-6-21-18(13)25/h1-8H,10H2,(H,21,25)(H3,20,22,23) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | RTLAMMYDMUSFRK-UHFFFAOYSA-N |
|
wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
|
39 (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)
|
2019-03-19
|
Last modified at ![](/pdbe/static/images/help.png)
|
2019-09-13
|
Status ![](/pdbe/static/images/help.png)
|
Released
|
Obsoleted ![](/pdbe/static/images/help.png)
|
Not Assigned
|
|