|
DMY : Summary
Code
|
DMY
|
One-letter code
|
X
|
Molecule name
|
DISTAMYCIN A
|
Synonyms
|
DISTAMYCIN
STALLIMYCIN
|
Systematic names
|
|
Formula
|
C22 H27 N9 O4
|
Formal charge
|
0
|
Molecular weight
|
481.508 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
10.04 |
O=C(Nc1cc(C(=O)NCCC(=[N@H])N)n(c1)C)c3cc(NC(=O)c2cc(NC=O)cn2C)cn3C |
SMILES
|
CACTVS |
3.341 |
Cn1cc(NC=O)cc1C(=O)Nc2cn(C)c(c2)C(=O)Nc3cn(C)c(c3)C(=O)NCCC(N)=N |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
Cn1cc(cc1C(=O)Nc2cc(n(c2)C)C(=O)Nc3cc(n(c3)C)C(=O)NCCC(=N)N)NC=O |
Canonical SMILES
|
CACTVS |
3.341 |
Cn1cc(NC=O)cc1C(=O)Nc2cn(C)c(c2)C(=O)Nc3cn(C)c(c3)C(=O)NCCC(N)=N |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
Cn1cc(cc1C(=O)Nc2cc(n(c2)C)C(=O)Nc3cc(n(c3)C)C(=O)NCCC(=N)N)NC=O |
|
IUPAC InChI | InChI=1S/C22H27N9O4/c1-29-9-13(26-12-32)6-17(29)21(34)28-15-8-18(31(3)11-15)22(35)27-14-7-16(30(2)10-14)20(33)25-5-4-19(23)24/h6-12H,4-5H2,1-3H3,(H3,23,24)(H,25,33)(H,26,32)(H,27,35)(H,28,34) |
IUPAC InChI key | UPBAOYRENQEPJO-UHFFFAOYSA-N |
|
wwPDB Information |
Atom count
|
62 (35 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
NON-POLYMER
|
Type code
|
HETAD
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
1999-07-08
|
Last modified at
|
2020-06-17
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|