PXT

PECTENOTOXIN-2

Created:	2007-06-19
Last modified:	2011-06-04

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2 entries where PXT is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	129
Chiral Atom Count	17
Bond Count	137
Aromatic Bond Count	0

2D diagram of PXT

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Chemical Component Summary
Name	PECTENOTOXIN-2
Systematic Name (OpenEye OEToolkits)	n/a
Formula	C₄₇ H₆₈ O₁₄
Molecular Weight	857.034
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C6OC2C(OC(C1(O)OCCC(=C1O)C)C2)C=CC(=CC(C)CC3(OC(CC3)C49OC(CC(O4)C5OC(C)(CC5=O)C(O)C8OC7(OC(C6C)CCC7)CC8)(C)CC9)C)C
SMILES	CACTVS	3.341	C[CH]1C[C]2(C)CC[CH](O2)[C]34CC[C](C)(C[CH](O3)[CH]5O[C](C)(CC5=O)[CH](O)[CH]6CC[C]7(CCC[CH](O7)[CH](C)C(=O)O[CH]8C[CH](O[CH]8C=CC(=C1)C)[C]9(O)OCCC(=C9O)C)O6)O4
SMILES	OpenEye OEToolkits	1.5.0	CC1CC2(CCC(O2)C34CCC(O3)(CC(O4)C5C(=O)CC(O5)(C(C6CCC7(O6)CCCC(O7)C(C(=O)OC8CC(OC8C=CC(=C1)C)C9(C(=C(CCO9)C)O)O)C)O)C)C)C
Canonical SMILES	CACTVS	3.341	C[C@@H]\1C[C@@]2(C)CC[C@@H](O2)[C@@]34CC[C@@](C)(C[C@@H](O3)[C@H]5O[C@](C)(CC5=O)[C@@H](O)[C@@H]6CC[C@@]7(CCC[C@H](O7)[C@@H](C)C(=O)O[C@@H]8C[C@H](O[C@@H]8/C=C/C(=C\1)/C)[C@@]9(O)OCCC(=C9O)C)O6)O4
Canonical SMILES	OpenEye OEToolkits	1.5.0	C[C@@H]/1C[C@]2(CC[C@@H](O2)[C@]34CC[C@](O3)(CC(O4)[C@@H]5C(=O)C[C@@](O5)([C@H]([C@@H]6CC[C@]7(O6)CCC[C@H](O7)[C@H](C(=O)O[C@@H]8C[C@H](O[C@@H]8\C=C\C(=C1)\C)[C@@]9(C(=C(CCO9)C)O)O)C)O)C)C)C
InChI	InChI	1.03	InChI=1S/C47H68O14/c1-26-10-11-32-34(22-37(54-32)47(52)39(49)28(3)14-20-53-47)55-41(51)29(4)31-9-8-15-45(56-31)17-12-33(57-45)40(50)44(7)24-30(48)38(60-44)35-25-43(6)18-19-46(58-35,61-43)36-13-16-42(5,59-36)23-27(2)21-26/h10-11,21,27,29,31-38,40,49-50,52H,8-9,12-20,22-25H2,1-7H3/b11-10+,26-21+/t27-,29+,31-,32+,33-,34+,35+,36+,37-,38-,40-,42+,43-,44+,45+,46-,47+/m0/s1
InChIKey	InChI	1.03	UUHLZWPSPOPYFR-LTNDQFMQSA-N

Related Resource References

Resource Name	Reference
PubChem	49867547
ChEMBL	CHEMBL1235520

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