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BioLiP Library

PDB CCD ID: QN1
Number of entries in BioLiP: 2
Chemical formula: C34 H31 F6 N5 O6 S2
InChI: InChI=1S/C34H31F6N5O6S2/c35-33(36,37)25-9-1-21(2-10-25)19-44(52(48,49)27-13-5-23(6-14-27)31(41)46)29-17-43-18-30(29)45(20-22-3-11-26(12-4-22)34(38,39)40)53(50,51)28-15-7-24(8-16-28)32(42)47/h1-16,29-30,43H,17-20H2,(H2,41,46)(H2,42,47)/t29-,30-/m0/s1
InChIKey: QVMBQAVVCRRZFT-KYJUHHDHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341NC(=O)c1ccc(cc1)[S](=O)(=O)N(Cc2ccc(cc2)C(F)(F)F)[CH]3CNC[CH]3N(Cc4ccc(cc4)C(F)(F)F)[S](=O)(=O)c5ccc(cc5)C(N)=O
ACDLabs 10.04O=S(=O)(N(C3C(N(Cc1ccc(cc1)C(F)(F)F)S(=O)(=O)c2ccc(C(=O)N)cc2)CNC3)Cc4ccc(cc4)C(F)(F)F)c5ccc(C(=O)N)cc5
CACTVS 3.341NC(=O)c1ccc(cc1)[S](=O)(=O)N(Cc2ccc(cc2)C(F)(F)F)[C@H]3CNC[C@@H]3N(Cc4ccc(cc4)C(F)(F)F)[S](=O)(=O)c5ccc(cc5)C(N)=O
OpenEye OEToolkits 1.5.0c1cc(ccc1CN([C@H]2CNC[C@@H]2N(Cc3ccc(cc3)C(F)(F)F)S(=O)(=O)c4ccc(cc4)C(=O)N)S(=O)(=O)c5ccc(cc5)C(=O)N)C(F)(F)F
OpenEye OEToolkits 1.5.0c1cc(ccc1CN(C2CNCC2N(Cc3ccc(cc3)C(F)(F)F)S(=O)(=O)c4ccc(cc4)C(=O)N)S(=O)(=O)c5ccc(cc5)C(=O)N)C(F)(F)F
Name:4,4'-[(3S,4S)-pyrrolidine-3,4-diylbis({[4-(trifluoromethyl)benzyl]imino}sulfonyl)]dibenzamide
ChEMBL: CHEMBL1196544
ZINC: ZINC000095543867
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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