BioLiP

PDB

BioLiP

PDB CCD ID:

7AV

Number of entries in BioLiP:

Chemical formula:

C26 H22 Cl N3 O2 S

InChI:

InChI=1S/C26H22ClN3O2S/c1-28-26-29-22(16-33-26)18-8-11-23-19(14-18)12-13-30(23)25(31)21-4-2-3-5-24(21)32-15-17-6-9-20(27)10-7-17/h2-11,14,16H,12-13,15H2,1H3,(H,28,29)

InChIKey:

GOAZOFMNXDONAU-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CNc1nc(cs1)c2ccc3c(c2)CCN3C(=O)c4ccccc4OCc5ccc(cc5)Cl
CACTVS 3.385	CNc1scc(n1)c2ccc3N(CCc3c2)C(=O)c4ccccc4OCc5ccc(Cl)cc5
ACDLabs 12.01	c1c5c(ccc1c2csc(n2)NC)N(C(c3ccccc3OCc4ccc(cc4)Cl)=O)CC5

Name:

{2-[(4-chlorophenyl)methoxy]phenyl}{5-[2-(methylamino)-1,3-thiazol-4-yl]-2,3-dihydro-1H-indol-1-yl}methanone

ChEMBL:

CHEMBL4100485

ZINC:

ZINC000584905016

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).