18Y

Trioxacarcin A analogue, bound form

Created:	2012-11-08
Last modified:	2021-03-03

Find Related PDB Entry
1 entries where 18Y is covalently linked to polymer or other heterogen groups

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	87
Chiral Atom Count	9
Bond Count	93
Aromatic Bond Count	11

2D diagram of 18Y

Toggle Hydrogen Toggle Labels

Chemical Component Summary
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 Name (OpenEye OEToolkits)	n/a
Formula	C₃₃ H₄₀ O₁₄
Molecular Weight	660.662
Type	NON-POLYMER

Chemical Descriptors
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
InChI	InChI	1.03	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
InChIKey	InChI	1.03	VSONDVKNAFWAKH-UEXNXLFMSA-N

Related Resource References

Resource Name	Reference
PubChem	71741437

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.