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BioLiP

PDB CCD ID: G4G
Number of entries in BioLiP: 6
Chemical formula: C32 H33 N5 O6 S2
InChI: InChI=1S/C32H33N5O6S2/c33-31(38)25-11-15-27(16-12-25)44(40,41)36(21-23-7-3-1-4-8-23)29-19-35-20-30(29)37(22-24-9-5-2-6-10-24)45(42,43)28-17-13-26(14-18-28)32(34)39/h1-18,29-30,35H,19-22H2,(H2,33,38)(H2,34,39)/t29-,30-/m0/s1
InChIKey: SSQKDDJMCKLBOH-KYJUHHDHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341NC(=O)c1ccc(cc1)[S](=O)(=O)N(Cc2ccccc2)[C@H]3CNC[C@@H]3N(Cc4ccccc4)[S](=O)(=O)c5ccc(cc5)C(N)=O
CACTVS 3.341NC(=O)c1ccc(cc1)[S](=O)(=O)N(Cc2ccccc2)[CH]3CNC[CH]3N(Cc4ccccc4)[S](=O)(=O)c5ccc(cc5)C(N)=O
OpenEye OEToolkits 1.5.0c1ccc(cc1)CN(C2CNCC2N(Cc3ccccc3)S(=O)(=O)c4ccc(cc4)C(=O)N)S(=O)(=O)c5ccc(cc5)C(=O)N
OpenEye OEToolkits 1.5.0c1ccc(cc1)CN([C@H]2CNC[C@@H]2N(Cc3ccccc3)S(=O)(=O)c4ccc(cc4)C(=O)N)S(=O)(=O)c5ccc(cc5)C(=O)N
ACDLabs 10.04O=S(=O)(N(C3C(N(Cc1ccccc1)S(=O)(=O)c2ccc(C(=O)N)cc2)CNC3)Cc4ccccc4)c5ccc(C(=O)N)cc5
Name:4,4'-{(3S,4S)-PYRROLIDINE-3,4-DIYLBIS[(BENZYLIMINO)SULFONYL]}DIBENZAMIDE
ChEMBL: CHEMBL1188505
ZINC: ZINC000024903340
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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