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BioLiP

PDB CCD ID: QN2
Number of entries in BioLiP: 2
Chemical formula: C30 H29 I2 N3 O4 S2
InChI: InChI=1S/C30H29I2N3O4S2/c31-25-15-11-23(12-16-25)21-34(40(36,37)27-7-3-1-4-8-27)29-19-33-20-30(29)35(22-24-13-17-26(32)18-14-24)41(38,39)28-9-5-2-6-10-28/h1-18,29-30,33H,19-22H2/t29-,30-/m0/s1
InChIKey: ALNICVDMFYPVLU-KYJUHHDHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)S(=O)(=O)N(Cc2ccc(cc2)I)[C@H]3CNC[C@@H]3N(Cc4ccc(cc4)I)S(=O)(=O)c5ccccc5
ACDLabs 10.04O=S(=O)(N(C3C(N(Cc1ccc(I)cc1)S(=O)(=O)c2ccccc2)CNC3)Cc4ccc(I)cc4)c5ccccc5
CACTVS 3.341Ic1ccc(CN([CH]2CNC[CH]2N(Cc3ccc(I)cc3)[S](=O)(=O)c4ccccc4)[S](=O)(=O)c5ccccc5)cc1
CACTVS 3.341Ic1ccc(CN([C@H]2CNC[C@@H]2N(Cc3ccc(I)cc3)[S](=O)(=O)c4ccccc4)[S](=O)(=O)c5ccccc5)cc1
OpenEye OEToolkits 1.5.0c1ccc(cc1)S(=O)(=O)N(Cc2ccc(cc2)I)C3CNCC3N(Cc4ccc(cc4)I)S(=O)(=O)c5ccccc5
Name:N,N'-(3S,4S)-pyrrolidine-3,4-diylbis[N-(4-iodobenzyl)benzenesulfonamide]
ChEMBL: CHEMBL1196708
ZINC: ZINC000095543484
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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