BioLiP

PDB

BioLiP

PDB CCD ID:

1QM

Number of entries in BioLiP:

Chemical formula:

C18 H17 F N4 O

InChI:

InChI=1S/C18H17FN4O/c1-23-11-15(17(22-23)12-2-4-13(19)5-3-12)14-6-7-21-16-10-20-8-9-24-18(14)16/h2-7,11,20H,8-10H2,1H3

InChIKey:

RDUXJEGWTNOYDA-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	Cn1cc(c(n1)c2ccc(cc2)F)c3ccnc4c3OCCNC4
CACTVS 3.370	Cn1cc(c2ccnc3CNCCOc23)c(n1)c4ccc(F)cc4
ACDLabs 12.01	Fc1ccc(cc1)c2nn(cc2c4ccnc3c4OCCNC3)C

Name:

9-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-2,3,4,5-tetrahydropyrido[2,3-f][1,4]oxazepine

ChEMBL:

CHEMBL2420703

ZINC:

ZINC000095921280

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).