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BioLiP

PDB CCD ID: RY0
Number of entries in BioLiP: 1
Chemical formula: C22 H20 Cl N3 O2 S
InChI: InChI=1S/C22H20ClN3O2S/c23-16-5-7-18(8-6-16)28-22(9-2-10-22)21(27)26-17-4-1-3-14(11-17)15-12-19(20(24)25)29-13-15/h1,3-8,11-13H,2,9-10H2,(H3,24,25)(H,26,27)
InChIKey: RSYXQFCNAHJFNA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0[H]/N=C(\c1cc(cs1)c2cccc(c2)NC(=O)C3(CCC3)Oc4ccc(cc4)Cl)/N
OpenEye OEToolkits 3.1.0.0c1cc(cc(c1)NC(=O)C2(CCC2)Oc3ccc(cc3)Cl)c4cc(sc4)C(=N)N
CACTVS 3.385NC(=N)c1scc(c1)c2cccc(NC(=O)C3(CCC3)Oc4ccc(Cl)cc4)c2
Name:~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-1-(4-chloranylphenoxy)cyclobutane-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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