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BioLiP

PDB CCD ID: 2FF
Number of entries in BioLiP: 4
Chemical formula: C26 H24 N2 O3
InChI: InChI=1S/C26H24N2O3/c27-17-20-7-10-23-22(16-20)26(18-30-23)12-14-28(15-13-26)25(29)24-11-9-21(31-24)8-6-19-4-2-1-3-5-19/h1-5,7,9-11,16H,12-15,17-18,27H2
InChIKey: YKTUSHSSKIWDRY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)C#Cc2ccc(o2)C(=O)N3CCC4(CC3)COc5c4cc(cc5)CN
CACTVS 3.341NCc1ccc2OCC3(CCN(CC3)C(=O)c4oc(cc4)C#Cc5ccccc5)c2c1
ACDLabs 10.04O=C(N3CCC1(c2c(OC1)ccc(c2)CN)CC3)c5oc(C#Cc4ccccc4)cc5
Name:(5-(aminomethyl)-2H-spiro[benzofuran-3,4'-piperidine]-1'-yl)(5-(phenylethynyl)furan-2-yl)methanone
ChEMBL: CHEMBL255590
DrugBank: DB06962
ZINC: ZINC000024953575
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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