YO3

YO3-biotin

Created:	2019-10-17
Last modified:	2020-10-21

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1 entries where YO3 is found as a standalone ligand

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Chemical Details
Formal Charge	1
Atom Count	43
Chiral Atom Count	0
Bond Count	46
Aromatic Bond Count	16

2D diagram of YO3

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Chemical Component Summary
Name	YO3-biotin
Synonyms	3-methyl-2-[(1E,3E)-3-(1-methylquinolin-4(1H)-ylidene)prop-1-en-1-yl]-1,3-benzoxazol-3-ium
Systematic Name (OpenEye OEToolkits)	3-methyl-2-[(~{E},3~{E})-3-(1-methylquinolin-4-ylidene)prop-1-enyl]-1,3-benzoxazol-3-ium
Formula	C₂₁ H₁₉ N₂ O
Molecular Weight	315.388
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CN2C=CC(c1c2cccc1)=[C@H][C@H]=[C@H]c3[n+](c4c(o3)cccc4)C
SMILES	CACTVS	3.385	CN1C=CC(=CC=Cc2oc3ccccc3[n+]2C)c4ccccc14
SMILES	OpenEye OEToolkits	2.0.7	C[n+]1c2ccccc2oc1C=CC=C3C=CN(c4c3cccc4)C
Canonical SMILES	CACTVS	3.385	CN1C=C\C(=C/C=C/c2oc3ccccc3[n+]2C)c4ccccc14
Canonical SMILES	OpenEye OEToolkits	2.0.7	C[n+]1c2ccccc2oc1/C=C/C=C/3\C=CN(c4c3cccc4)C
InChI	InChI	1.03	InChI=1S/C21H19N2O/c1-22-15-14-16(17-9-3-4-10-18(17)22)8-7-13-21-23(2)19-11-5-6-12-20(19)24-21/h3-15H,1-2H3/q+1
InChIKey	InChI	1.03	VHMUTYCKXYROKA-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	72578640, 59853378

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