![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
82J : Summary
Code ![](/pdbe/static/images/help.png)
|
82J
|
One-letter code ![](/pdbe/static/images/help.png)
|
X
|
Molecule name ![](/pdbe/static/images/help.png)
|
3-{[(2R)-17-ethyl-4-methyl-3,12-dioxo-7-[(propan-2-yl)sulfonyl]-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaen-2-yl]amino}benzamide
|
Systematic names ![](/pdbe/static/images/help.png)
|
|
Formula ![](/pdbe/static/images/help.png)
|
C31 H36 N4 O6 S
|
Formal charge ![](/pdbe/static/images/help.png)
|
0
|
Molecular weight ![](/pdbe/static/images/help.png)
|
592.706 Da
|
SMILES ![](/pdbe/static/images/help.png)
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
c3(cc4C(Nc1cc(ccc1)C(=O)N)C(N(Cc2cc(ccc2S(=O)(C(C)C)=O)NC(OCCc3cc4)=O)C)=O)CC |
SMILES
|
CACTVS |
3.385 |
CCc1cc2ccc1CCOC(=O)Nc3ccc(c(CN(C)C(=O)[CH]2Nc4cccc(c4)C(N)=O)c3)[S](=O)(=O)C(C)C |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
CCc1cc2ccc1CCOC(=O)Nc3ccc(c(c3)CN(C(=O)C2Nc4cccc(c4)C(=O)N)C)S(=O)(=O)C(C)C |
Canonical SMILES
|
CACTVS |
3.385 |
CCc1cc2ccc1CCOC(=O)Nc3ccc(c(CN(C)C(=O)[C@@H]2Nc4cccc(c4)C(N)=O)c3)[S](=O)(=O)C(C)C |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
CCc1cc2ccc1CCOC(=O)Nc3ccc(c(c3)CN(C(=O)[C@@H]2Nc4cccc(c4)C(=O)N)C)S(=O)(=O)C(C)C |
|
IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C31H36N4O6S/c1-5-20-15-22-10-9-21(20)13-14-41-31(38)34-26-11-12-27(42(39,40)19(2)3)24(17-26)18-35(4)30(37)28(22)33-25-8-6-7-23(16-25)29(32)36/h6-12,15-17,19,28,33H,5,13-14,18H2,1-4H3,(H2,32,36)(H,34,38)/t28-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | KZSYSYPLRUUKEU-MUUNZHRXSA-N |
|
wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
|
78 (42 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)
|
2016-12-15
|
Last modified at ![](/pdbe/static/images/help.png)
|
2017-05-05
|
Status ![](/pdbe/static/images/help.png)
|
Released
|
Obsoleted ![](/pdbe/static/images/help.png)
|
Not Assigned
|
|