BioLiP

PDB

BioLiP

PDB CCD ID:

1UL

Number of entries in BioLiP:

Chemical formula:

C23 H21 N7 O2 S

InChI:

InChI=1S/C23H21N7O2S/c1-13(31)29-7-5-15(6-8-29)30-12-14(10-26-30)18-11-25-23(24)21-17(18)9-20(32-21)16-3-2-4-19-22(16)33-28-27-19/h2-4,9-12,15H,5-8H2,1H3,(H2,24,25)

InChIKey:

XDCWLOMVUOZXFY-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CC(=O)N1CCC(CC1)n2cc(cn2)c3cnc(c4c3cc(o4)c5cccc6c5snn6)N
CACTVS 3.370	CC(=O)N1CCC(CC1)n2cc(cn2)c3cnc(N)c4oc(cc34)c5cccc6nnsc56
ACDLabs 12.01	O=C(N6CCC(n1ncc(c1)c3c2cc(oc2c(nc3)N)c4cccc5nnsc45)CC6)C

Name:

1-(4-{4-[7-amino-2-(1,2,3-benzothiadiazol-7-yl)furo[2,3-c]pyridin-4-yl]-1H-pyrazol-1-yl}piperidin-1-yl)ethanone

ChEMBL:

CHEMBL2407759

ZINC:

ZINC000072316188

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).