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BioLiP

PDB CCD ID: 11N
Number of entries in BioLiP: 4
Chemical formula: C22 H24 N2 O2
InChI: InChI=1S/C22H24N2O2/c23-15-18-6-8-20-19(14-18)22(16-26-20)10-12-24(13-11-22)21(25)9-7-17-4-2-1-3-5-17/h1-9,14H,10-13,15-16,23H2/b9-7+
InChIKey: RQWYWHUKHYFIPB-VQHVLOKHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341NCc1ccc2OCC3(CCN(CC3)C(=O)C=Cc4ccccc4)c2c1
ACDLabs 10.04O=C(N3CCC1(c2c(OC1)ccc(c2)CN)CC3)\C=C\c4ccccc4
OpenEye OEToolkits 1.5.0c1ccc(cc1)C=CC(=O)N2CCC3(CC2)COc4c3cc(cc4)CN
CACTVS 3.341NCc1ccc2OCC3(CCN(CC3)C(=O)/C=C/c4ccccc4)c2c1
Name:1-[1'-(3-phenylacryloyl)spiro[1-benzofuran-3,4'-piperidin]-5-yl]methanamine
DrugBank: DB06849
ZINC: ZINC000039023241
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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