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BioLiP

PDB CCD ID: J30
Number of entries in BioLiP: 1
Chemical formula: C19 H24 N2 O S
InChI: InChI=1S/C19H24N2OS/c22-19(9-4-14-23)21-12-10-20(11-13-21)15-17-7-3-6-16-5-1-2-8-18(16)17/h1-3,5-8,23H,4,9-15H2
InChIKey: KGVPRVVVECAVEV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1ccc2c(c1)cccc2CN3CCN(CC3)C(=O)CCCS
CACTVS 3.370SCCCC(=O)N1CCN(CC1)Cc2cccc3ccccc23
ACDLabs 12.01O=C(N3CCN(Cc1cccc2c1cccc2)CC3)CCCS
Name:4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-4-oxobutane-1-thiol
ZINC: ZINC000064746685
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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