![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
8NV : Summary
Code ![](/pdbe/static/images/help.png)
|
8NV
|
One-letter code ![](/pdbe/static/images/help.png)
|
X
|
Molecule name ![](/pdbe/static/images/help.png)
|
7-(cyclopropylmethyl)-2-methyl-10-[(propan-2-yl)sulfonyl]-2,4,6,7-tetrahydro-3H-2,4,7-triazadibenzo[cd,f]azulen-3-one
|
Systematic names ![](/pdbe/static/images/help.png)
|
|
Formula ![](/pdbe/static/images/help.png)
|
C22 H25 N3 O3 S
|
Formal charge ![](/pdbe/static/images/help.png)
|
0
|
Molecular weight ![](/pdbe/static/images/help.png)
|
411.517 Da
|
SMILES ![](/pdbe/static/images/help.png)
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
c5c3c4c(C(N(C)C=C4c1c(ccc(c1)S(C(C)C)(=O)=O)N(CC2CC2)C3)=O)n5 |
SMILES
|
CACTVS |
3.385 |
CC(C)[S](=O)(=O)c1ccc2N(CC3CC3)Cc4c[nH]c5C(=O)N(C)C=C(c2c1)c45 |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
CC(C)S(=O)(=O)c1ccc2c(c1)C3=CN(C(=O)c4c3c(c[nH]4)CN2CC5CC5)C |
Canonical SMILES
|
CACTVS |
3.385 |
CC(C)[S](=O)(=O)c1ccc2N(CC3CC3)Cc4c[nH]c5C(=O)N(C)C=C(c2c1)c45 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
CC(C)S(=O)(=O)c1ccc2c(c1)C3=CN(C(=O)c4c3c(c[nH]4)CN2CC5CC5)C |
|
IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C22H25N3O3S/c1-13(2)29(27,28)16-6-7-19-17(8-16)18-12-24(3)22(26)21-20(18)15(9-23-21)11-25(19)10-14-4-5-14/h6-9,12-14,23H,4-5,10-11H2,1-3H3 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | AVGPVHNCVRTZSA-UHFFFAOYSA-N |
|
wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
|
54 (29 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)
|
2017-02-22
|
Last modified at ![](/pdbe/static/images/help.png)
|
2017-06-16
|
Status ![](/pdbe/static/images/help.png)
|
Released
|
Obsoleted ![](/pdbe/static/images/help.png)
|
Not Assigned
|
|