BioLiP

PDB

BioLiP

PDB CCD ID:

IX2

Number of entries in BioLiP:

Chemical formula:

C17 H16 Cl N3 O S

InChI:

InChI=1S/C17H16ClN3OS/c1-9-7-19-14(10(2)16(9)18)8-23-17-20-12-5-11-3-4-22-15(11)6-13(12)21-17/h5-7H,3-4,8H2,1-2H3,(H,20,21)

InChIKey:

ODAHTCFMDSLFIH-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Cc1c(Cl)c(C)cnc1CSc1nc2cc3OCCc3cc2[NH]1
CACTVS 3.385	Cc1cnc(CSc2[nH]c3cc4CCOc4cc3n2)c(C)c1Cl
OpenEye OEToolkits 2.0.7	Cc1cnc(c(c1Cl)C)CSc2[nH]c3cc4c(cc3n2)OCC4

Name:

2-{[(4-chloro-3,5-dimethylpyridin-2-yl)methyl]sulfanyl}-6,7-dihydro-1H-furo[2,3-f]benzimidazole

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).