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BioLiP

PDB CCD ID: M7T
Number of entries in BioLiP: 1
Chemical formula: C22 H28 N4 O2 S
InChI: InChI=1S/C22H28N4O2S/c27-21(20-4-3-15-29-20)25-11-13-26(14-12-25)22(28)23-16-18-5-7-19(8-6-18)17-24-9-1-2-10-24/h3-8,15H,1-2,9-14,16-17H2,(H,23,28)
InChIKey: UTOUOHONUGPBCF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(sc1)C(=O)N2CCN(CC2)C(=O)NCc3ccc(cc3)CN4CCCC4
CACTVS 3.385O=C(NCc1ccc(CN2CCCC2)cc1)N3CCN(CC3)C(=O)c4sccc4
Name:~{N}-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-thiophen-2-ylcarbonyl-piperazine-1-carboxamide
ChEMBL: CHEMBL4588022
ZINC: ZINC000024831519
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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