![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
6KQ : Summary
Code ![](/pdbe/static/images/help.png)
|
6KQ
|
One-letter code ![](/pdbe/static/images/help.png)
|
X
|
Molecule name ![](/pdbe/static/images/help.png)
|
(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-{benzyl[(4-methoxyphenyl)sulfonyl]amino}-3-hydroxy-1-[(3R,5R,7R)-tricyclo[3.3.1.1~3,7~]decan-1-yl]butan-2-yl}carbamate
|
Systematic names ![](/pdbe/static/images/help.png)
|
|
Formula ![](/pdbe/static/images/help.png)
|
C35 H46 N2 O8 S
|
Formal charge ![](/pdbe/static/images/help.png)
|
0
|
Molecular weight ![](/pdbe/static/images/help.png)
|
654.813 Da
|
SMILES ![](/pdbe/static/images/help.png)
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
c1(ccc(cc1)S(=O)(N(Cc2ccccc2)CC(O)C(CC53CC4CC(C3)CC(C4)C5)NC(OC7C6CCOC6OC7)=O)=O)OC |
SMILES
|
CACTVS |
3.385 |
COc1ccc(cc1)[S](=O)(=O)N(C[CH](O)[CH](CC23CC4CC(CC(C4)C2)C3)NC(=O)O[CH]5CO[CH]6OCC[CH]56)Cc7ccccc7 |
SMILES
|
OpenEye OEToolkits |
2.0.4 |
COc1ccc(cc1)S(=O)(=O)N(Cc2ccccc2)CC(C(CC34CC5CC(C3)CC(C5)C4)NC(=O)OC6COC7C6CCO7)O |
Canonical SMILES
|
CACTVS |
3.385 |
COc1ccc(cc1)[S](=O)(=O)N(C[C@@H](O)[C@H](CC23CC4CC(CC(C4)C2)C3)NC(=O)O[C@H]5CO[C@H]6OCC[C@@H]56)Cc7ccccc7 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.4 |
COc1ccc(cc1)S(=O)(=O)N(Cc2ccccc2)C[C@H]([C@H](CC34CC5CC(C3)CC(C5)C4)NC(=O)O[C@H]6CO[C@@H]7[C@H]6CCO7)O |
|
IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C35H46N2O8S/c1-42-27-7-9-28(10-8-27)46(40,41)37(20-23-5-3-2-4-6-23)21-31(38)30(19-35-16-24-13-25(17-35)15-26(14-24)18-35)36-34(39)45-32-22-44-33-29(32)11-12-43-33/h2-10,24-26,29-33,38H,11-22H2,1H3,(H,36,39)/t24-,25+,26-,29-,30-,31+,32-,33+,35-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | VFCWWTCOEZADQB-VTBYYCNJSA-N |
|
wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
|
92 (46 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)
|
2016-04-22
|
Last modified at ![](/pdbe/static/images/help.png)
|
2016-09-16
|
Status ![](/pdbe/static/images/help.png)
|
Released
|
Obsoleted ![](/pdbe/static/images/help.png)
|
Not Assigned
|
|