BioLiP

PDB

BioLiP

PDB CCD ID:

TMS

Number of entries in BioLiP:

Chemical formula:

C21 H25 N O5

InChI:

InChI=1S/C21H25NO5/c1-25-18-13-16(14-19(26-2)20(18)27-3)6-5-15-7-9-17(10-8-15)21(24)22-11-4-12-23/h5-10,13-14,23H,4,11-12H2,1-3H3,(H,22,24)/b6-5+

InChIKey:

SQVJHGZFSPTRKL-AATRIKPKSA-N

SMILES:

Software	SMILES
CACTVS 3.341	COc1cc(C=Cc2ccc(cc2)C(=O)NCCCO)cc(OC)c1OC
CACTVS 3.341	COc1cc(/C=C/c2ccc(cc2)C(=O)NCCCO)cc(OC)c1OC
ACDLabs 10.04	O=C(NCCCO)c1ccc(cc1)\C=C\c2cc(OC)c(OC)c(OC)c2
OpenEye OEToolkits 1.5.0	COc1cc(cc(c1OC)OC)C=Cc2ccc(cc2)C(=O)NCCCO
OpenEye OEToolkits 1.5.0	COc1cc(cc(c1OC)OC)\C=C\c2ccc(cc2)C(=O)NCCCO

Name:

N-PROPYL-4-[(E)-2-(3,4,5-TRIMETHOXY-PHENYL)-VINYL]-BENZAMIDE

ZINC:

ZINC000058638690

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).