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BioLiP

PDB CCD ID: 5TG
Number of entries in BioLiP: 1
Chemical formula: C25 H39 N3 O3
InChI: InChI=1S/C25H39N3O3/c1-25(2,3)31-24(30)26(4)19-21-7-10-22(11-8-21)27-17-13-20(14-18-27)9-12-23(29)28-15-5-6-16-28/h7-8,10-11,20H,5-6,9,12-19H2,1-4H3
InChIKey: IWVJBZLBIWIKGF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4CC(C)(C)OC(=O)N(C)Cc1ccc(cc1)N2CCC(CC2)CCC(=O)N3CCCC3
CACTVS 3.385CN(Cc1ccc(cc1)N2CCC(CC2)CCC(=O)N3CCCC3)C(=O)OC(C)(C)C
Name:~{tert}-butyl ~{N}-methyl-~{N}-[[4-[4-(3-oxidanylidene-3-pyrrolidin-1-yl-propyl)piperidin-1-yl]phenyl]methyl]carbamate
ZINC: ZINC000263620580
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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