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BioLiP

PDB CCD ID: D1C
Number of entries in BioLiP: 1
Chemical formula: C16 H19 F3 N4 O4 S2
InChI: InChI=1S/C16H19F3N4O4S2/c17-14-7-16(19)15(18)6-11(14)5-12(20)9-23-29(26,27)22-8-10-1-3-13(4-2-10)28(21,24)25/h1-4,6-7,12,22-23H,5,8-9,20H2,(H2,21,24,25)/t12-/m1/s1
InChIKey: DJEOZKIXGQHLQG-GFCCVEGCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370N[CH](CN[S](=O)(=O)NCc1ccc(cc1)[S](N)(=O)=O)Cc2cc(F)c(F)cc2F
OpenEye OEToolkits 1.7.6c1cc(ccc1CNS(=O)(=O)NC[C@@H](Cc2cc(c(cc2F)F)F)N)S(=O)(=O)N
OpenEye OEToolkits 1.7.6c1cc(ccc1CNS(=O)(=O)NCC(Cc2cc(c(cc2F)F)F)N)S(=O)(=O)N
CACTVS 3.370N[C@@H](CN[S](=O)(=O)NCc1ccc(cc1)[S](N)(=O)=O)Cc2cc(F)c(F)cc2F
ACDLabs 12.01O=S(=O)(N)c1ccc(cc1)CNS(=O)(=O)NCC(N)Cc2cc(F)c(F)cc2F
Name:4-[({[(2R)-2-amino-3-(2,4,5-trifluorophenyl)propyl]sulfamoyl}amino)methyl]benzenesulfonamide
ZINC: ZINC000095920769
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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