SEQ2FUN

BioLiP

PDB CCD ID: BZW
Number of entries in BioLiP: 2
Chemical formula: C20 H23 N3 O4 S
InChI: InChI=1S/C20H23N3O4S/c1-15(24)23-12-11-22(14-18(23)13-16-5-3-2-4-6-16)20(25)17-7-9-19(10-8-17)28(21,26)27/h2-10,18H,11-14H2,1H3,(H2,21,26,27)/t18-/m0/s1
InChIKey: YHSOVHWCSACWJK-SFHVURJKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(=O)N1CCN(C[C@@H]1Cc2ccccc2)C(=O)c3ccc(cc3)S(=O)(=O)N
CACTVS 3.385CC(=O)N1CCN(C[CH]1Cc2ccccc2)C(=O)c3ccc(cc3)[S](N)(=O)=O
CACTVS 3.385CC(=O)N1CCN(C[C@@H]1Cc2ccccc2)C(=O)c3ccc(cc3)[S](N)(=O)=O
OpenEye OEToolkits 2.0.6CC(=O)N1CCN(CC1Cc2ccccc2)C(=O)c3ccc(cc3)S(=O)(=O)N
Name:4-[(3~{S})-4-ethanoyl-3-(phenylmethyl)piperazin-1-yl]carbonylbenzenesulfonamide
ChEMBL: CHEMBL4166970

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).