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BioLiP Library

PDB CCD ID: A1H6I
Number of entries in BioLiP: 2
Chemical formula: C28 H30 Cl N3 O2 S2
InChI: InChI=1S/C28H30ClN3O2S2/c1-20-31-27-10-8-24(18-28(27)35-20)36(33,34)32-15-12-21(13-16-32)11-14-30-19-22-7-9-25(26(29)17-22)23-5-3-2-4-6-23/h2-10,17-18,21,30H,11-16,19H2,1H3
InChIKey: RRAQQFDWFGIGMQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1nc2ccc(cc2s1)S(=O)(=O)N3CCC(CC3)CCNCc4ccc(c(c4)Cl)c5ccccc5
CACTVS 3.385Cc1sc2cc(ccc2n1)[S](=O)(=O)N3CCC(CCNCc4ccc(c(Cl)c4)c5ccccc5)CC3
Name:~{N}-[(3-chloranyl-4-phenyl-phenyl)methyl]-2-[1-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]piperidin-4-yl]ethanamine
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)(download the PDF file).
  • 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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