![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
D2C : Summary
Code ![](/pdbe/static/images/help.png)
|
D2C
|
One-letter code ![](/pdbe/static/images/help.png)
|
X
|
Molecule name ![](/pdbe/static/images/help.png)
|
(2S,4S,4AR,5AS,6S,11R,11AS,12R,12AR)-7-CHLORO-4-(DIMETHYLAMINO)-6,10,11,12-TETRAHYDROXY-1,3-DIOXO-1,2,3,4,4A,5,5A,6,11,11A,12,12A-DODECAHYDROTETRACENE-2-CARBOXAMIDE
|
Systematic names ![](/pdbe/static/images/help.png)
|
|
Formula ![](/pdbe/static/images/help.png)
|
C21 H25 Cl N2 O7
|
Formal charge ![](/pdbe/static/images/help.png)
|
0
|
Molecular weight ![](/pdbe/static/images/help.png)
|
452.885 Da
|
SMILES ![](/pdbe/static/images/help.png)
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
10.04 |
O=C1C4C(C(N(C)C)C(=O)C1C(=O)N)CC3C(C(O)c2c(c(Cl)ccc2O)C3O)C4O |
SMILES
|
CACTVS |
3.341 |
CN(C)[CH]1[CH]2C[CH]3[CH](O)c4c(Cl)ccc(O)c4[CH](O)[CH]3[CH](O)[CH]2C(=O)[CH](C(N)=O)C1=O |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
CN(C)C1C2CC3C(c4c(ccc(c4C(C3C(C2C(=O)C(C1=O)C(=O)N)O)O)O)Cl)O |
Canonical SMILES
|
CACTVS |
3.341 |
CN(C)[C@H]1[C@@H]2C[C@@H]3[C@H](O)c4c(Cl)ccc(O)c4[C@H](O)[C@@H]3[C@@H](O)[C@@H]2C(=O)[C@H](C(N)=O)C1=O |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
CN(C)[C@H]1[C@@H]2C[C@@H]3[C@@H](c4c(ccc(c4C(C3C([C@@H]2C(=O)C(C1=O)C(=O)N)O)O)O)Cl)O |
|
IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C21H25ClN2O7/c1-24(2)15-6-5-7-11(17(27)10(6)19(29)14(20(15)30)21(23)31)18(28)13-9(25)4-3-8(22)12(13)16(7)26/h3-4,6-7,10-11,14-18,25-28H,5H2,1-2H3,(H2,23,31)/t6-,7+,10-,11+,14+,15+,16+,17+,18-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | DMSXRSJJYGANOR-VAVXRSHRSA-N |
|
wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
|
56 (31 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)
|
2006-04-21
|
Last modified at ![](/pdbe/static/images/help.png)
|
2011-06-04
|
Status ![](/pdbe/static/images/help.png)
|
Released
|
Obsoleted ![](/pdbe/static/images/help.png)
|
Not Assigned
|
|