BioLiP

PDB

BioLiP

PDB CCD ID:

0F2

Number of entries in BioLiP:

Chemical formula:

C24 H30 N4 O3 S

InChI:

InChI=1S/C24H30N4O3S/c1-3-24(29,4-2)16-13-19-17(21(14-16)31-11-8-28-6-9-30-10-7-28)15-20(25-19)22-23-18(26-27-22)5-12-32-23/h5,12-15,25,29H,3-4,6-11H2,1-2H3,(H,26,27)

InChIKey:

PVCKRSKEOOWVMP-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCC(CC)(c1cc2c(cc([nH]2)c3c4c(ccs4)[nH]n3)c(c1)OCCN5CCOCC5)O
CACTVS 3.385	CCC(O)(CC)c1cc2[nH]c(cc2c(OCCN3CCOCC3)c1)c4n[nH]c5ccsc45

Name:

3-[4-(2-morpholin-4-ylethoxy)-2-(1~{H}-thieno[3,2-c]pyrazol-3-yl)-1~{H}-indol-6-yl]pentan-3-ol

ChEMBL:

CHEMBL2017554

ZINC:

ZINC000084617680

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).