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BioLiP

PDB CCD ID: I23
Number of entries in BioLiP: 1
Chemical formula: C22 H34 N2 O3 S
InChI: InChI=1S/C22H34N2O3S/c1-16-14-17(2)21(18(3)15-16)28(26,27)24-12-10-19(11-13-24)22(25)23-20-8-6-4-5-7-9-20/h14-15,19-20H,4-13H2,1-3H3,(H,23,25)
InChIKey: GTZJATJFRQCZIY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc(c(c(c1)C)S(=O)(=O)N2CCC(CC2)C(=O)NC3CCCCCC3)C
CACTVS 3.370Cc1cc(C)c(c(C)c1)[S](=O)(=O)N2CCC(CC2)C(=O)NC3CCCCCC3
ACDLabs 12.01O=S(=O)(c1c(cc(cc1C)C)C)N3CCC(C(=O)NC2CCCCCC2)CC3
Name:N-cycloheptyl-1-[(2,4,6-trimethylphenyl)sulfonyl]piperidine-4-carboxamide
ChEMBL: CHEMBL469792
ZINC: ZINC000002647124
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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