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BioLiP

PDB CCD ID: 189
Number of entries in BioLiP: 2
Chemical formula: C33 H43 N3 O4 S
InChI: InChI=1S/C33H43N3O4S/c1-25(2)20-36(41(38,39)31-16-9-6-10-17-31)23-30-19-34-18-29(30)22-35(21-28-14-7-5-8-15-28)32(37)24-40-33-26(3)12-11-13-27(33)4/h5-17,25,29-30,34H,18-24H2,1-4H3/t29-,30-/m1/s1
InChIKey: MQRMHPRUUKDEKO-LOYHVIPDSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=S(=O)(N(CC1C(CNC1)CN(C(=O)COc2c(cccc2C)C)Cc3ccccc3)CC(C)C)c4ccccc4
OpenEye OEToolkits 1.5.0Cc1cccc(c1OCC(=O)N(Cc2ccccc2)C[C@H]3CNC[C@@H]3C[N@@](CC(C)C)S(=O)(=O)c4ccccc4)C
CACTVS 3.341CC(C)CN(C[CH]1CNC[CH]1CN(Cc2ccccc2)C(=O)COc3c(C)cccc3C)[S](=O)(=O)c4ccccc4
OpenEye OEToolkits 1.5.0Cc1cccc(c1OCC(=O)N(Cc2ccccc2)CC3CNCC3CN(CC(C)C)S(=O)(=O)c4ccccc4)C
CACTVS 3.341CC(C)CN(C[C@H]1CNC[C@@H]1CN(Cc2ccccc2)C(=O)COc3c(C)cccc3C)[S](=O)(=O)c4ccccc4
Name:N-BENZYL-2-(2,6-DIMETHYLPHENOXY)-N-[((3R,4S)-4-{[ISOBUTYL(PHENYLSULFONYL)AMINO]METHYL}PYRROLIDIN-3-YL)METHYL]ACETAMIDE
ZINC: ZINC000016051660
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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