BioLiP

PDB

BioLiP

PDB CCD ID:

A1H3X

Number of entries in BioLiP:

Chemical formula:

C20 H19 N O3

InChI:

InChI=1S/C20H19NO3/c1-2-23-20(22)11-8-16-13-21-19-10-9-17(12-18(16)19)24-14-15-6-4-3-5-7-15/h3-13,21H,2,14H2,1H3/b11-8+

InChIKey:

OEYHZRXVYISBMW-DHZHZOJOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCOC(=O)/C=C/c1c[nH]c2c1cc(cc2)OCc3ccccc3
CACTVS 3.385	CCOC(=O)C=Cc1c[nH]c2ccc(OCc3ccccc3)cc12
CACTVS 3.385	CCOC(=O)\C=C\c1c[nH]c2ccc(OCc3ccccc3)cc12
OpenEye OEToolkits 2.0.7	CCOC(=O)C=Cc1c[nH]c2c1cc(cc2)OCc3ccccc3

Name:

ethyl (~{E})-3-(5-phenylmethoxy-1~{H}-indol-3-yl)prop-2-enoate

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).