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BioLiP

PDB CCD ID: A1AKO
Number of entries in BioLiP: 1
Chemical formula: C25 H21 Cl F3 N5 O2 S
InChI: InChI=1S/C25H21ClF3N5O2S/c1-16(30)31-24(33-37(35,36)21-13-9-19(10-14-21)25(27,28)29)34-15-22(17-5-3-2-4-6-17)23(32-34)18-7-11-20(26)12-8-18/h2-14,22H,15H2,1H3,(H2,30,31,33)/t22-/m1/s1
InChIKey: NLXIJZHFEOSWPU-JOCHJYFZSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=S(=O)(N/C(=N/C(C)=N)N1CC(C(=N1)c1ccc(Cl)cc1)c1ccccc1)c1ccc(cc1)C(F)(F)F
OpenEye OEToolkits 2.0.7[H]/N=C(\C)/N=C(NS(=O)(=O)c1ccc(cc1)C(F)(F)F)N2C[C@@H](C(=N2)c3ccc(cc3)Cl)c4ccccc4
OpenEye OEToolkits 2.0.7CC(=N)N=C(NS(=O)(=O)c1ccc(cc1)C(F)(F)F)N2CC(C(=N2)c3ccc(cc3)Cl)c4ccccc4
CACTVS 3.385CC(=N)N=C(N[S](=O)(=O)c1ccc(cc1)C(F)(F)F)N2C[CH](c3ccccc3)C(=N2)c4ccc(Cl)cc4
CACTVS 3.385CC(=N)N=C(N[S](=O)(=O)c1ccc(cc1)C(F)(F)F)N2C[C@H](c3ccccc3)C(=N2)c4ccc(Cl)cc4
Name:(4S)-3-(4-chlorophenyl)-N'-[(1E)-ethanimidoyl]-4-phenyl-N-[4-(trifluoromethyl)benzene-1-sulfonyl]-4,5-dihydro-1H-pyrazole-1-carboximidamide
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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