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BioLiP

PDB CCD ID: U0L
Number of entries in BioLiP: 1
Chemical formula: C21 H19 Cl F N3 O2 S
InChI: InChI=1S/C21H19ClFN3O2S/c1-21(2,28-15-6-7-16(22)17(23)10-15)20(27)26-14-5-3-4-12(8-14)13-9-18(19(24)25)29-11-13/h3-11H,1-2H3,(H3,24,25)(H,26,27)
InChIKey: WDKBGNFKAOQJAM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(Oc1ccc(Cl)c(F)c1)C(=O)Nc2cccc(c2)c3csc(c3)C(N)=N
OpenEye OEToolkits 2.0.7[H]/N=C(\c1cc(cs1)c2cccc(c2)NC(=O)C(C)(C)Oc3ccc(c(c3)F)Cl)/N
OpenEye OEToolkits 2.0.7CC(C)(C(=O)Nc1cccc(c1)c2cc(sc2)C(=N)N)Oc3ccc(c(c3)F)Cl
Name:~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-2-(4-chloranyl-3-fluoranyl-phenoxy)-2-methyl-propanamide
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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