BioLiP

PDB

BioLiP

PDB CCD ID:

8GU

Number of entries in BioLiP:

Chemical formula:

C22 H22 N4 O3

InChI:

InChI=1S/C22H22N4O3/c1-28-18-5-4-15-21(27)19(11-14-12-25-17-3-2-6-24-20(14)17)29-22(15)16(18)13-26-9-7-23-8-10-26/h2-6,11-12,23,25H,7-10,13H2,1H3/b19-11-

InChIKey:

SNFXRDPAATZIPK-ODLFYWEKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	COc1ccc2c(c1CN3CCNCC3)O/C(=C\c4c[nH]c5c4nccc5)/C2=O
CACTVS 3.385	COc1ccc2C(=O)C(Oc2c1CN3CCNCC3)=Cc4c[nH]c5cccnc45
CACTVS 3.385	COc1ccc2C(=O)/C(Oc2c1CN3CCNCC3)=C/c4c[nH]c5cccnc45
OpenEye OEToolkits 2.0.6	COc1ccc2c(c1CN3CCNCC3)OC(=Cc4c[nH]c5c4nccc5)C2=O

Name:

(2Z)-6-methoxy-7-(piperazin-1-ylmethyl)-2-(1H-pyrrolo[3,2-b]pyridin-3-ylmethylidene)-1-benzofuran-3-one

ChEMBL:

CHEMBL2147770

ZINC:

ZINC000095562411

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).