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BioLiP

PDB CCD ID: 88E
Number of entries in BioLiP: 37
Chemical formula: C20 H23 N3 O2
InChI: InChI=1S/C20H23N3O2/c1-16-14-20(25-13-10-22-8-11-24-12-9-22)21-23(16)19-7-6-17-4-2-3-5-18(17)15-19/h2-7,14-15H,8-13H2,1H3
InChIKey: DGPGXHRHNRYVDH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(nn1c2ccc3ccccc3c2)OCCN4CCOCC4
CACTVS 3.385Cc1cc(OCCN2CCOCC2)nn1c3ccc4ccccc4c3
Name:4-[2-(5-methyl-1-naphthalen-2-yl-pyrazol-3-yl)oxyethyl]morpholine;
S1RA
ChEMBL: CHEMBL2170062
DrugBank: DB16881
ZINC: ZINC000095000617
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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