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BioLiP

PDB CCD ID: A1AUQ
Number of entries in BioLiP: 1
Chemical formula: C23 H29 N7 O4 S2
InChI: InChI=1S/C23H29N7O4S2/c24-36(33,34)22-20(35(31,32)18-9-13-26-14-10-18)6-5-19(21(22)23-27-29-30-28-23)17-3-1-15(2-4-17)16-7-11-25-12-8-16/h1-6,16,18,25-26H,7-14H2,(H2,24,33,34)(H,27,28,29,30)
InChIKey: MMQDOCFJJIBSMW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=S(=O)(c1ccc(c(c1S(N)(=O)=O)c1nnn[NH]1)c1ccc(cc1)C1CCNCC1)C1CCNCC1
CACTVS 3.385N[S](=O)(=O)c1c(ccc(c2ccc(cc2)C3CCNCC3)c1c4[nH]nnn4)[S](=O)(=O)C5CCNCC5
OpenEye OEToolkits 2.0.7c1cc(ccc1c2ccc(c(c2c3[nH]nnn3)S(=O)(=O)N)S(=O)(=O)C4CCNCC4)C5CCNCC5
Name:(2M)-4-(piperidine-4-sulfonyl)-4'-(piperidin-4-yl)-2-(1H-tetrazol-5-yl)[1,1'-biphenyl]-3-sulfonamide
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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