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BioLiP

PDB CCD ID: UVH
Number of entries in BioLiP: 1
Chemical formula: C14 H20 N2 O3 S
InChI: InChI=1S/C14H20N2O3S/c1-12(2)15-7-9-16(10-8-15)20(18,19)14-5-3-13(11-17)4-6-14/h3-6,11-12H,7-10H2,1-2H3
InChIKey: KXGWDCYDOVLUHC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)N1CCN(CC1)S(=O)(=O)c2ccc(cc2)C=O
CACTVS 3.385CC(C)N1CCN(CC1)[S](=O)(=O)c2ccc(C=O)cc2
Name:4-(4-propan-2-ylpiperazin-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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