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BioLiP

PDB CCD ID: ZW5
Number of entries in BioLiP: 1
Chemical formula: C12 H17 F N2 O
InChI: InChI=1S/C12H17FN2O/c1-16-12-3-2-10(8-11(12)13)9-15-6-4-14-5-7-15/h2-3,8,14H,4-7,9H2,1H3
InChIKey: DOHKJEHZIZZYLD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(CN2CCNCC2)cc1F
ACDLabs 12.01COc1ccc(cc1F)CN1CCNCC1
OpenEye OEToolkits 2.0.7COc1ccc(cc1F)CN2CCNCC2
Name:1-[(3-fluoro-4-methoxyphenyl)methyl]piperazine
ZINC: ZINC000019230012
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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