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BioLiP

PDB CCD ID: S86
Number of entries in BioLiP: 1
Chemical formula: C24 H22 Cl F2 N3 O2 S
InChI: InChI=1S/C24H22ClF2N3O2S/c25-17-4-6-19(7-5-17)32-23(8-10-24(26,27)11-9-23)22(31)30-18-3-1-2-15(12-18)16-13-20(21(28)29)33-14-16/h1-7,12-14H,8-11H2,(H3,28,29)(H,30,31)
InChIKey: FYKCFYLMPNUFDD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0c1cc(cc(c1)NC(=O)C2(CCC(CC2)(F)F)Oc3ccc(cc3)Cl)c4cc(sc4)C(=N)N
CACTVS 3.385NC(=N)c1scc(c1)c2cccc(NC(=O)C3(CCC(F)(F)CC3)Oc4ccc(Cl)cc4)c2
OpenEye OEToolkits 3.1.0.0[H]/N=C(/c1cc(cs1)c2cccc(c2)NC(=O)C3(CCC(CC3)(F)F)Oc4ccc(cc4)Cl)\N
Name:~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-1-(4-chloranylphenoxy)-4,4-bis(fluoranyl)cyclohexane-1-carboxamide
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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