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BioLiP

PDB CCD ID: UHN
Number of entries in BioLiP: 1
Chemical formula: C16 H22 N2 O3 S
InChI: InChI=1S/C16H22N2O3S/c19-13-14-3-5-16(6-4-14)22(20,21)18-11-7-15(8-12-18)17-9-1-2-10-17/h3-6,13,15H,1-2,7-12H2
InChIKey: OBIKKFYXQXDQPX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1C=O)S(=O)(=O)N2CCC(CC2)N3CCCC3
CACTVS 3.385O=Cc1ccc(cc1)[S](=O)(=O)N2CCC(CC2)N3CCCC3
Name:4-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylbenzaldehyde
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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