 |
18Y : Summary
Code 
|
18Y
|
One-letter code
|
X
|
Molecule name
|
Trioxacarcin A analogue, bound form
|
Synonyms
|
(1S,2R,3aS,4S,13aS)-2-(dimethoxymethyl)-1,12-dihydroxy-7-methoxy-1,5-dimethyl-11-oxo-1,2,3a,4,8,9,10,11-octahydro-13aH-2,4-epoxyfuro[3,2-b]naphtho[2,3-h]chromen-13a-yl 4-C-acetyl-2,6-dideoxy-alpha-L-xylo-hexopyranoside
|
Systematic names
|
|
Formula
|
C33 H40 O14
|
Formal charge
|
0
|
Molecular weight
|
660.662 Da
|
SMILES
|
| Type | Program | Version | Descriptor |
|---|
|
SMILES
|
ACDLabs |
12.01 |
O=C(C)C1(O)C(O)CC(OC1C)OC57Oc2c(c(cc4c2c(O)c3C(=O)CCCc3c4OC)C)C6OC(OC56)(C(OC)OC)C7(O)C |
|
SMILES
|
CACTVS |
3.370 |
COC(OC)[C]12O[CH]3[CH](O1)[C](O[CH]4C[CH](O)[C](O)([CH](C)O4)C(C)=O)(Oc5c3c(C)cc6c(OC)c7CCCC(=O)c7c(O)c56)[C]2(C)O |
|
SMILES
|
OpenEye OEToolkits |
1.7.6 |
Cc1cc2c(c(c3c(c2OC)CCCC3=O)O)c4c1C5C6C(O4)(C(C(O5)(O6)C(OC)OC)(C)O)OC7CC(C(C(O7)C)(C(=O)C)O)O |
|
Canonical SMILES
|
CACTVS |
3.370 |
COC(OC)[C@]12O[C@@H]3[C@H](O1)[C@@](O[C@H]4C[C@@H](O)[C@](O)([C@H](C)O4)C(C)=O)(Oc5c3c(C)cc6c(OC)c7CCCC(=O)c7c(O)c56)[C@]2(C)O |
|
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
Cc1cc2c(c(c3c(c2OC)CCCC3=O)O)c4c1[C@H]5[C@H]6[C@@](O4)([C@]([C@@](O5)(O6)C(OC)OC)(C)O)O[C@H]7C[C@H]([C@]([C@@H](O7)C)(C(=O)C)O)O |
|
IUPAC InChI | InChI=1S/C33H40O14/c1-13-11-17-23(24(37)22-16(25(17)40-5)9-8-10-18(22)35)26-21(13)27-28-32(45-26,30(4,38)33(46-27,47-28)29(41-6)42-7)44-20-12-19(36)31(39,14(2)34)15(3)43-20/h11,15,19-20,27-29,36-39H,8-10,12H2,1-7H3/t15-,19+,20-,27-,28-,30-,31+,32+,33-/m0/s1 |
IUPAC InChI key | VSONDVKNAFWAKH-UEXNXLFMSA-N |
|
wwPDB Information |
Atom count
|
87 (47 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
non-polymer
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2012-11-08
|
Last modified at
|
2021-03-03
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|
Protein Data Bank 
