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BioLiP

PDB CCD ID: JUB
Number of entries in BioLiP: 1
Chemical formula: C35 H42 N7 O5 S
InChI: InChI=1S/C35H40N7O5S/c43-42(44)33-15-14-32(34-35(33)37-47-36-34)40-20-17-38(18-21-40)19-22-41(48(45,46)31-13-12-29-10-4-5-11-30(29)23-31)26-28-9-6-16-39(25-28)24-27-7-2-1-3-8-27/h1-5,7-8,10-15,23,28H,6,9,16-22,24-26H2,(H,43,44)/q+1/p+2/t28-/m0/s1
InChIKey: QBNBLJUWYPBAGF-NDEPHWFRSA-P
SMILES:
SoftwareSMILES
CACTVS 3.385O[N+](=O)c1ccc(N2CC[NH+](CC2)CCN(C[C@H]3CCC[NH+](C3)Cc4ccccc4)[S](=O)(=O)c5ccc6ccccc6c5)c7nonc17
OpenEye OEToolkits 2.0.7c1ccc(cc1)C[NH+]2CCCC(C2)CN(CC[NH+]3CCN(CC3)c4ccc(c5c4non5)[N+](=O)O)S(=O)(=O)c6ccc7ccccc7c6
CACTVS 3.385O[N+](=O)c1ccc(N2CC[NH+](CC2)CCN(C[CH]3CCC[NH+](C3)Cc4ccccc4)[S](=O)(=O)c5ccc6ccccc6c5)c7nonc17
OpenEye OEToolkits 2.0.7c1ccc(cc1)C[NH+]2CCC[C@@H](C2)CN(CC[NH+]3CCN(CC3)c4ccc(c5c4non5)[N+](=O)O)S(=O)(=O)c6ccc7ccccc7c6
Name:[7-[4-[2-[naphthalen-2-ylsulfonyl-[[(3~{S})-1-(phenylmethyl)piperidin-1-ium-3-yl]methyl]amino]ethyl]piperazin-4-ium-1-yl]-2,1,3-benzoxadiazol-4-yl]-oxidanyl-oxidanylidene-azanium
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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