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BioLiP

PDB CCD ID: 2A2
Number of entries in BioLiP: 4
Chemical formula: C14 H19 Cl N2 O S
InChI: InChI=1S/C14H19ClN2OS/c15-12-3-1-4-13(11-12)16-6-8-17(9-7-16)14(18)5-2-10-19/h1,3-4,11,19H,2,5-10H2
InChIKey: ZRDBMFDEDKLQCF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc(cc(c1)Cl)N2CCN(CC2)C(=O)CCCS
CACTVS 3.370SCCCC(=O)N1CCN(CC1)c2cccc(Cl)c2
ACDLabs 12.01O=C(N2CCN(c1cccc(Cl)c1)CC2)CCCS
Name:4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutane-1-thiol
ZINC: ZINC000064417382
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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