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BioLiP

PDB CCD ID: 4JR
Number of entries in BioLiP: 1
Chemical formula: C25 H28 N4 O
InChI: InChI=1S/C25H28N4O/c1-27-18-14-26-23(27)19-28-15-11-25(12-16-28)13-17-29(24(25)30)22-9-7-21(8-10-22)20-5-3-2-4-6-20/h2-10,14,18H,11-13,15-17,19H2,1H3
InChIKey: QFZKAEGCEQQJEP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C3N(c2ccc(c1ccccc1)cc2)CCC34CCN(CC4)Cc5nccn5C
CACTVS 3.370Cn1ccnc1CN2CCC3(CC2)CCN(c4ccc(cc4)c5ccccc5)C3=O
OpenEye OEToolkits 1.7.6Cn1ccnc1CN2CCC3(CC2)CCN(C3=O)c4ccc(cc4)c5ccccc5
Name:2-(biphenyl-4-yl)-8-[(1-methyl-1H-imidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one
ChEMBL: CHEMBL2443213
ZINC: ZINC000095921419
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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