BioLiP

PDB

BioLiP

PDB CCD ID:

477

Number of entries in BioLiP:

Chemical formula:

C19 H19 F2 N3 O S

InChI:

InChI=1S/C19H19F2N3OS/c1-3-19(25,4-2)11-6-5-10-7-13(22-12(10)8-11)16-17-14(23-24-16)9-15(26-17)18(20)21/h5-9,18,22,25H,3-4H2,1-2H3,(H,23,24)

InChIKey:

CQZZZUNOWZUNNG-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	CCC(O)(CC)c1ccc2cc([nH]c2c1)c3[nH]nc4cc(sc34)C(F)F
OpenEye OEToolkits 1.7.6	CCC(CC)(c1ccc2cc([nH]c2c1)c3c4c(cc(s4)C(F)F)n[nH]3)O
ACDLabs 12.01	FC(F)c3sc4c(c2cc1ccc(cc1n2)C(O)(CC)CC)nnc4c3

Name:

3-{2-[5-(difluoromethyl)-2H-thieno[3,2-c]pyrazol-3-yl]-1H-indol-6-yl}pentan-3-ol

ChEMBL:

CHEMBL2017556

ZINC:

ZINC000084616782

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).