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BioLiP

PDB CCD ID: JHG
Number of entries in BioLiP: 2
Chemical formula: C28 H31 F3 N4 O3 S
InChI: InChI=1S/C28H31F3N4O3S/c29-28(30,31)23-12-8-21(9-13-23)17-34-25-18-33-19-26(25)35(16-4-7-20-5-2-1-3-6-20)39(37,38)24-14-10-22(11-15-24)27(32)36/h1-3,5-6,8-15,25-26,33-34H,4,7,16-19H2,(H2,32,36)/t25-,26-/m0/s1
InChIKey: PREONNALBCMUBU-UIOOFZCWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370NC(=O)c1ccc(cc1)[S](=O)(=O)N(CCCc2ccccc2)[C@H]3CNC[C@@H]3NCc4ccc(cc4)C(F)(F)F
ACDLabs 12.01O=S(=O)(N(C2C(NCc1ccc(cc1)C(F)(F)F)CNC2)CCCc3ccccc3)c4ccc(C(=O)N)cc4
OpenEye OEToolkits 1.7.0c1ccc(cc1)CCCN(C2CNCC2NCc3ccc(cc3)C(F)(F)F)S(=O)(=O)c4ccc(cc4)C(=O)N
CACTVS 3.370NC(=O)c1ccc(cc1)[S](=O)(=O)N(CCCc2ccccc2)[CH]3CNC[CH]3NCc4ccc(cc4)C(F)(F)F
OpenEye OEToolkits 1.7.0c1ccc(cc1)CCCN([C@H]2CNC[C@@H]2NCc3ccc(cc3)C(F)(F)F)S(=O)(=O)c4ccc(cc4)C(=O)N
Name:4-{(3-phenylpropyl)[(3S,4S)-4-{[4-(trifluoromethyl)benzyl]amino}pyrrolidin-3-yl]sulfamoyl}benzamide
ZINC: ZINC000098209048
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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