SEQ2FUN

BioLiP

PDB CCD ID: ZB4
Number of entries in BioLiP: 8
Chemical formula: C23 H31 N3 O3 S
InChI: InChI=1S/C23H31N3O3S/c1-29-23-14-8-7-13-22(23)26-17-15-25(16-18-26)21-12-6-5-11-20(21)24-30(27,28)19-9-3-2-4-10-19/h2-4,7-10,13-14,20-21,24H,5-6,11-12,15-18H2,1H3/t20-,21-/m0/s1
InChIKey: OVTXOMMQHRIKGL-SFTDATJTSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1ccccc1N2CCN(CC2)C3CCCCC3NS(=O)(=O)c4ccccc4
OpenEye OEToolkits 2.0.7COc1ccccc1N2CCN(CC2)[C@H]3CCCC[C@@H]3NS(=O)(=O)c4ccccc4
CACTVS 3.385COc1ccccc1N2CCN(CC2)[CH]3CCCC[CH]3N[S](=O)(=O)c4ccccc4
ACDLabs 12.01O=S(=O)(NC1CCCCC1N1CCN(CC1)c1ccccc1OC)c1ccccc1
CACTVS 3.385COc1ccccc1N2CCN(CC2)[C@H]3CCCC[C@@H]3N[S](=O)(=O)c4ccccc4
Name:N-{(1S,2S)-2-[4-(2-methoxyphenyl)piperazin-1-yl]cyclohexyl}benzenesulfonamide
ChEMBL: CHEMBL4856175
ZINC: ZINC000058085799
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).