![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
M6A : Summary
Code ![](/pdbe/static/images/help.png)
|
M6A
|
One-letter code ![](/pdbe/static/images/help.png)
|
X
|
Molecule name ![](/pdbe/static/images/help.png)
|
(1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-3-ethyl-2,10-dihydroxy-2,6,8,10,12,15,15,17-octamethyl-5-oxo-9-(prop-2-yn-1-yloxy)-4,14,16-trioxabicyclo[11.3.1]heptadec-7-yl {2-[N'-(methylcarbamoyl)carbamimidamido]ethyl}carbamate
|
Systematic names ![](/pdbe/static/images/help.png)
|
|
Formula ![](/pdbe/static/images/help.png)
|
C33 H57 N5 O10
|
Formal charge ![](/pdbe/static/images/help.png)
|
0
|
Molecular weight ![](/pdbe/static/images/help.png)
|
683.833 Da
|
SMILES ![](/pdbe/static/images/help.png)
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
CNC(N\C(=N)NCCNC(OC2C(C)C(OC(CC)C(C)(O)C1C(C)C(OC(O1)(C)C)C(C)CC(C(C2C)OCC#C)(O)C)=O)=O)=O |
SMILES
|
CACTVS |
3.385 |
CC[CH]1OC(=O)[CH](C)[CH](OC(=O)NCCNC(=N)NC(=O)NC)[CH](C)[CH](OCC#C)[C](C)(O)C[CH](C)[CH]2OC(C)(C)O[CH]([CH]2C)[C]1(C)O |
SMILES
|
OpenEye OEToolkits |
1.9.2 |
CCC1C(C2C(C(C(CC(C(C(C(C(C(=O)O1)C)OC(=O)NCCNC(=N)NC(=O)NC)C)OCC#C)(C)O)C)OC(O2)(C)C)C)(C)O |
Canonical SMILES
|
CACTVS |
3.385 |
CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCCNC(=N)NC(=O)NC)[C@H](C)[C@@H](OCC#C)[C@](C)(O)C[C@@H](C)[C@@H]2OC(C)(C)O[C@H]([C@H]2C)[C@]1(C)O |
Canonical SMILES
|
OpenEye OEToolkits |
1.9.2 |
[H]/N=C(\NCCNC(=O)O[C@H]1[C@@H]([C@H]([C@](C[C@H]([C@H]2[C@@H]([C@H]([C@]([C@H](OC(=O)[C@@H]1C)CC)(C)O)OC(O2)(C)C)C)C)(C)O)OCC#C)C)/NC(=O)NC |
|
IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C33H57N5O10/c1-12-16-44-25-20(5)24(46-30(41)37-15-14-36-28(34)38-29(40)35-11)21(6)27(39)45-22(13-2)33(10,43)26-19(4)23(47-31(7,8)48-26)18(3)17-32(25,9)42/h1,18-26,42-43H,13-17H2,2-11H3,(H,37,41)(H4,34,35,36,38,40)/t18-,19+,20+,21-,22-,23+,24+,25-,26-,32-,33-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | SBGLRABPWTXSFY-LHLJHVOGSA-N |
|
wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
|
105 (48 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)
|
2015-04-16
|
Last modified at ![](/pdbe/static/images/help.png)
|
2015-06-26
|
Status ![](/pdbe/static/images/help.png)
|
Released
|
Obsoleted ![](/pdbe/static/images/help.png)
|
Not Assigned
|
|