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BioLiP

PDB CCD ID: 0NN
Number of entries in BioLiP: 2
Chemical formula: C27 H35 N3 O2
InChI: InChI=1S/C27H35N3O2/c31-26(25-12-6-17-30(25)20-22-8-2-1-3-9-22)28-15-7-16-29-18-13-27(14-19-29)24-11-5-4-10-23(24)21-32-27/h1-5,8-11,25H,6-7,12-21H2,(H,28,31)/t25-/m1/s1
InChIKey: MAKMQGKJURAJEN-RUZDIDTESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)CN2CCC[C@@H]2C(=O)NCCCN3CCC4(CC3)c5ccccc5CO4
CACTVS 3.370O=C(NCCCN1CCC2(CC1)OCc3ccccc23)[CH]4CCCN4Cc5ccccc5
CACTVS 3.370O=C(NCCCN1CCC2(CC1)OCc3ccccc23)[C@H]4CCCN4Cc5ccccc5
ACDLabs 12.01O=C(NCCCN3CCC2(OCc1c2cccc1)CC3)C5N(Cc4ccccc4)CCC5
OpenEye OEToolkits 1.7.6c1ccc(cc1)CN2CCCC2C(=O)NCCCN3CCC4(CC3)c5ccccc5CO4
Name:1-benzyl-N-[3-(1'H,3H-spiro[2-benzofuran-1,4'-piperidin]-1'-yl)propyl]-D-prolinamide
ChEMBL: CHEMBL201945
ZINC: ZINC000013679981
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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