BioLiP

PDB

BioLiP

PDB CCD ID:

0G1

Number of entries in BioLiP:

Chemical formula:

C25 H25 N3 O2 S

InChI:

InChI=1S/C25H25N3O2S/c1-4-25(29,5-2)16-8-11-18-20(14-16)26-22(23-24-19(27-28-23)12-13-31-24)21(18)15-6-9-17(30-3)10-7-15/h6-14,26,29H,4-5H2,1-3H3,(H,27,28)

InChIKey:

LXMWGYNOGUKODT-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	n5c(c3c(c1ccc(OC)cc1)c2ccc(cc2n3)C(O)(CC)CC)c4sccc4n5
CACTVS 3.370	CCC(O)(CC)c1ccc2c([nH]c(c3n[nH]c4ccsc34)c2c5ccc(OC)cc5)c1
OpenEye OEToolkits 1.7.6	CCC(CC)(c1ccc2c(c1)[nH]c(c2c3ccc(cc3)OC)c4c5c(ccs5)[nH]n4)O

Name:

3-[3-(4-methoxyphenyl)-2-(1H-thieno[3,2-c]pyrazol-3-yl)-1H-indol-6-yl]pentan-3-ol

ChEMBL:

CHEMBL2017555

ZINC:

ZINC000084586970

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).