BioLiP

PDB

BioLiP

PDB CCD ID:

924

Number of entries in BioLiP:

Chemical formula:

C23 H19 N3 O S

InChI:

InChI=1S/C23H19N3OS/c24-23-22-18(14-28-20(22)8-10-25-23)16-6-7-19-17(13-16)9-11-26(19)21(27)12-15-4-2-1-3-5-15/h1-8,10,13-14H,9,11-12H2,(H2,24,25)

InChIKey:

ZDMNFWRMUCKWCS-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	Nc1nccc2scc(c3ccc4N(CCc4c3)C(=O)Cc5ccccc5)c12
OpenEye OEToolkits 1.7.6	c1ccc(cc1)CC(=O)N2CCc3c2ccc(c3)c4csc5c4c(ncc5)N
ACDLabs 12.01	O=C(N4c3ccc(c1c2c(sc1)ccnc2N)cc3CC4)Cc5ccccc5

Name:

1-[5-(4-aminothieno[3,2-c]pyridin-3-yl)-2,3-dihydro-1H-indol-1-yl]-2-phenylethanone

ChEMBL:

CHEMBL2171133

ZINC:

ZINC000095554123

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).