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BioLiP

PDB CCD ID: 1QM
Number of entries in BioLiP: 4
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:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cn1cc(c(n1)c2ccc(cc2)F)c3ccnc4c3OCCNC4
CACTVS 3.370Cn1cc(c2ccnc3CNCCOc23)c(n1)c4ccc(F)cc4
ACDLabs 12.01Fc1ccc(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, Peter L 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).

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