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BioLiP

PDB CCD ID: S47
Number of entries in BioLiP: 1
Chemical formula: C28 H25 N O4
InChI: InChI=1S/C28H25NO4/c30-27(15-21-11-5-9-19-7-1-3-13-23(19)21)32-25-17-29-18-26(25)33-28(31)16-22-12-6-10-20-8-2-4-14-24(20)22/h1-14,25-26,29H,15-18H2/t25-,26-/m0/s1
InChIKey: ATWKPWWBTFNYMB-UIOOFZCWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370O=C(Cc1cccc2ccccc12)O[C@H]3CNC[C@@H]3OC(=O)Cc4cccc5ccccc45
OpenEye OEToolkits 1.7.0c1ccc2c(c1)cccc2CC(=O)O[C@H]3CNC[C@@H]3OC(=O)Cc4cccc5c4cccc5
CACTVS 3.370O=C(Cc1cccc2ccccc12)O[CH]3CNC[CH]3OC(=O)Cc4cccc5ccccc45
OpenEye OEToolkits 1.7.0c1ccc2c(c1)cccc2CC(=O)OC3CNCC3OC(=O)Cc4cccc5c4cccc5
ACDLabs 12.01O=C(OC3C(OC(=O)Cc2c1ccccc1ccc2)CNC3)Cc5c4ccccc4ccc5
Name:(3S,4S)-pyrrolidine-3,4-diyl bis(naphthalen-1-ylacetate)
ChEMBL: CHEMBL5274691
ZINC: ZINC000098209388
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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