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BioLiP

PDB CCD ID: NK9
Number of entries in BioLiP: 2
Chemical formula: C26 H27 F3 N4 O5 S
InChI: InChI=1S/C26H27F3N4O5S/c27-26(28,29)19-5-1-16(2-6-19)15-33(39(37,38)22-7-3-18(4-8-22)25(30)36)24-14-31-13-23(24)32-12-17-9-20(34)11-21(35)10-17/h1-11,23-24,31-32,34-35H,12-15H2,(H2,30,36)/t23-,24-/m0/s1
InChIKey: IIHINZNRJBQIPW-ZEQRLZLVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370NC(=O)c1ccc(cc1)[S](=O)(=O)N(Cc2ccc(cc2)C(F)(F)F)[CH]3CNC[CH]3NCc4cc(O)cc(O)c4
OpenEye OEToolkits 1.7.0c1cc(ccc1CN(C2CNCC2NCc3cc(cc(c3)O)O)S(=O)(=O)c4ccc(cc4)C(=O)N)C(F)(F)F
ACDLabs 12.01O=S(=O)(N(C2C(NCc1cc(O)cc(O)c1)CNC2)Cc3ccc(cc3)C(F)(F)F)c4ccc(C(=O)N)cc4
OpenEye OEToolkits 1.7.0c1cc(ccc1CN([C@H]2CNC[C@@H]2NCc3cc(cc(c3)O)O)S(=O)(=O)c4ccc(cc4)C(=O)N)C(F)(F)F
CACTVS 3.370NC(=O)c1ccc(cc1)[S](=O)(=O)N(Cc2ccc(cc2)C(F)(F)F)[C@H]3CNC[C@@H]3NCc4cc(O)cc(O)c4
Name:4-({(3S,4S)-4-[(3,5-dihydroxybenzyl)amino]pyrrolidin-3-yl}[4-(trifluoromethyl)benzyl]sulfamoyl)benzamide
ZINC: ZINC000098209231
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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