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BioLiP

PDB CCD ID: XMK
Number of entries in BioLiP: 1
Chemical formula: C23 H29 Cl N4 O2 S
InChI: InChI=1S/C23H29ClN4O2S/c24-22-3-1-20(2-4-22)9-18-31(29,30)28-16-14-26(15-17-28)19-21-7-12-27(13-8-21)23-5-10-25-11-6-23/h1-6,9-11,18,21H,7-8,12-17,19H2/b18-9+
InChIKey: ZOSSOFIFNGGDKG-GIJQJNRQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1C=CS(=O)(=O)N2CCN(CC2)CC3CCN(CC3)c4ccncc4)Cl
CACTVS 3.341Clc1ccc(cc1)\C=C\[S](=O)(=O)N2CCN(CC2)CC3CCN(CC3)c4ccncc4
ACDLabs 10.04Clc1ccc(cc1)\C=C\S(=O)(=O)N4CCN(CC3CCN(c2ccncc2)CC3)CC4
CACTVS 3.341Clc1ccc(cc1)C=C[S](=O)(=O)N2CCN(CC2)CC3CCN(CC3)c4ccncc4
OpenEye OEToolkits 1.5.0c1cc(ccc1\C=C\S(=O)(=O)N2CCN(CC2)CC3CCN(CC3)c4ccncc4)Cl
Name:1-[[(1E)-2-(4-CHLOROPHENYL)ETHENYL]SULFONYL]-4-[[1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]PIPERAZINE
DrugBank: DB08746
ZINC: ZINC000058660877
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)(download the PDF file).
  • 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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