BioLiP

PDB

BioLiP

PDB CCD ID:

YO3

Number of entries in BioLiP:

Chemical formula:

C21 H19 N2 O

InChI:

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:

VHMUTYCKXYROKA-UHFFFAOYSA-N

SMILES:

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

Name:

YO3-biotin;
3-methyl-2-[(1E,3E)-3-(1-methylquinolin-4(1H)-ylidene)prop-1-en-1-yl]-1,3-benzoxazol-3-ium

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).