BioLiP

PDB

BioLiP

PDB CCD ID:

8GR

Number of entries in BioLiP:

Chemical formula:

C23 H23 N3 O3

InChI:

InChI=1S/C23H23N3O3/c1-28-20-7-6-17-22(27)21(12-15-13-25-19-5-3-2-4-16(15)19)29-23(17)18(20)14-26-10-8-24-9-11-26/h2-7,12-13,24-25H,8-11,14H2,1H3/b21-12-

InChIKey:

ZSHOEUJOJHPBFX-MTJSOVHGSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc2C(=O)C(Oc2c1CN3CCNCC3)=Cc4c[nH]c5ccccc45
OpenEye OEToolkits 2.0.6	COc1ccc2c(c1CN3CCNCC3)OC(=Cc4c[nH]c5c4cccc5)C2=O
CACTVS 3.385	COc1ccc2C(=O)\C(Oc2c1CN3CCNCC3)=C\c4c[nH]c5ccccc45
OpenEye OEToolkits 2.0.6	COc1ccc2c(c1CN3CCNCC3)O/C(=C\c4c[nH]c5c4cccc5)/C2=O

Name:

(2Z)-2-(1H-indol-3-ylmethylidene)-6-methoxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one

ChEMBL:

CHEMBL2147763

ZINC:

ZINC000095561662

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).