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BioLiP

PDB CCD ID: A1H1P
Number of entries in BioLiP: 2
Chemical formula: C17 H25 N3 O5 S
InChI: InChI=1S/C17H25N3O5S/c1-4-7-20-8-5-6-12(20)11-19-17(21)14-9-13(26(18,22)23)10-15(24-2)16(14)25-3/h4,9-10,12H,1,5-8,11H2,2-3H3,(H,19,21)(H2,18,22,23)/t12-/m0/s1
InChIKey: RYJXBGGBZJGVQF-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cc(cc(C(=O)NC[CH]2CCCN2CC=C)c1OC)[S](N)(=O)=O
OpenEye OEToolkits 2.0.7COc1cc(cc(c1OC)C(=O)NC[C@@H]2CCCN2CC=C)S(=O)(=O)N
CACTVS 3.385COc1cc(cc(C(=O)NC[C@@H]2CCCN2CC=C)c1OC)[S](N)(=O)=O
OpenEye OEToolkits 2.0.7COc1cc(cc(c1OC)C(=O)NCC2CCCN2CC=C)S(=O)(=O)N
Name:Veralipride, (S)-;
2,3-dimethoxy-N-[[(2S)-1-prop-2-enylpyrrolidin-2-yl]methyl]-5-sulfamoyl-benzamide;
Veralipride
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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