SEQ2FUN

BioLiP

PDB CCD ID: A1AKN
Number of entries in BioLiP: 1
Chemical formula: C26 H22 Cl F3 N6 O3 S
InChI: InChI=1S/C26H22ClF3N6O3S/c1-16(37)32-24(31)33-25(35-40(38,39)21-13-9-19(10-14-21)26(28,29)30)36-15-22(17-5-3-2-4-6-17)23(34-36)18-7-11-20(27)12-8-18/h2-14,22H,15H2,1H3,(H3,31,32,33,35,37)/t22-/m1/s1
InChIKey: GYJPQNPVIJXXTA-JOCHJYFZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(=O)NC(=N)N=C(N[S](=O)(=O)c1ccc(cc1)C(F)(F)F)N2C[CH](c3ccccc3)C(=N2)c4ccc(Cl)cc4
OpenEye OEToolkits 2.0.7[H]/N=C(/NC(=O)C)\N=C(\NS(=O)(=O)c1ccc(cc1)C(F)(F)F)/N2C[C@@H](C(=N2)c3ccc(cc3)Cl)c4ccccc4
CACTVS 3.385CC(=O)NC(=N)N=C(N[S](=O)(=O)c1ccc(cc1)C(F)(F)F)N2C[C@H](c3ccccc3)C(=N2)c4ccc(Cl)cc4
ACDLabs 12.01O=S(=O)(N/C(=N/C(=N)NC(C)=O)N1CC(C(=N1)c1ccc(Cl)cc1)c1ccccc1)c1ccc(cc1)C(F)(F)F
OpenEye OEToolkits 2.0.7CC(=O)NC(=N)N=C(NS(=O)(=O)c1ccc(cc1)C(F)(F)F)N2CC(C(=N2)c3ccc(cc3)Cl)c4ccccc4
Name:N-(N-{(E)-[(4S)-3-(4-chlorophenyl)-4-phenyl-4,5-dihydro-1H-pyrazol-1-yl][4-(trifluoromethyl)benzene-1-sulfonamido]methylidene}carbamimidoyl)acetamide
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).