ChemComp-YO3: YO3-biotin

Basic information

• Entry: Database: PDB chemical components / ID: YO3
• Name: 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

Chemical information

Composition

Formula: C₂₁H₁₉N₂O / Number of atoms: 43 / Formula weight: 315.388 / Formal charge: 1

Others

6up0

Type: non-polymer / PDB classification: HETAIN / Three letter code: YO3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6UP0

History

Create component	Oct 17, 2019
Modify synonyms	Jun 5, 2020
Initial release	Oct 21, 2020

• External links: UniChem / ChemSpider / PubChem / SureChEMBL / Wikipedia search / Google search

Details

SMILES

• ACDLabs 12.01: CN2C=CC(c1c2cccc1)=[C@H][C@H]=[C@H]c3[n+](c4c(o3)cccc4)C
• CACTVS 3.385: CN1C=CC(=CC=Cc2oc3ccccc3[n+]2C)c4ccccc14
• OpenEye OEToolkits 2.0.7: C[n+]1c2ccccc2oc1C=CC=C3C=CN(c4c3cccc4)C

SMILES CANONICAL

• CACTVS 3.385: CN1C=C\C(=C/C=C/c2oc3ccccc3[n+]2C)c4ccccc14
• 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

SYSTEMATIC NAME

• ACDLabs 12.01: 3-methyl-2-[(1E,3E)-3-(1-methylquinolin-4(1H)-ylidene)prop-1-en-1-yl]-1,3-benzoxazol-3-ium
• OpenEye OEToolkits 2.0.7: 3-methyl-2-[(~{E},3~{E})-3-(1-methylquinolin-4-ylidene)prop-1-enyl]-1,3-benzoxazol-3-ium

PDB entries

Showing all 1 items

PDB-6up0:
Structure of the Mango-III fluorescent aptamer bound to YO3-Biotin