BioLiP

PDB

BioLiP

PDB CCD ID:

580

Number of entries in BioLiP:

Chemical formula:

C18 H16 F N3

InChI:

InChI=1S/C18H16FN3/c1-12-4-2-5-15(20-12)18-17(13-7-9-14(19)10-8-13)16-6-3-11-22(16)21-18/h2,4-5,7-10H,3,6,11H2,1H3

InChIKey:

NBDZLUOYAAVYHF-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	Fc4ccc(c1c(nn2c1CCC2)c3nc(ccc3)C)cc4
OpenEye OEToolkits 1.5.0	Cc1cccc(n1)c2c(c3n(n2)CCC3)c4ccc(cc4)F
CACTVS 3.341	Cc1cccc(n1)c2nn3CCCc3c2c4ccc(F)cc4

Name:

3-(4-FLUOROPHENYL)-2-(6-METHYLPYRIDIN-2-YL)-5,6-DIHYDRO-4H-PYRROLO[1,2-B]PYRAZOLE

ChEMBL:

CHEMBL121790

DrugBank:

DB04480

ZINC:

ZINC000012504364

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).