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BioLiP

PDB CCD ID: S8O
Number of entries in BioLiP: 1
Chemical formula: C24 H24 Cl N3 O2 S
InChI: InChI=1S/C24H24ClN3O2S/c25-18-7-9-20(10-8-18)30-24(11-2-1-3-12-24)23(29)28-19-6-4-5-16(13-19)17-14-21(22(26)27)31-15-17/h4-10,13-15H,1-3,11-12H2,(H3,26,27)(H,28,29)
InChIKey: BCUGHKZCCBCPSF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0[H]/N=C(\c1cc(cs1)c2cccc(c2)NC(=O)C3(CCCCC3)Oc4ccc(cc4)Cl)/N
OpenEye OEToolkits 3.1.0.0c1cc(cc(c1)NC(=O)C2(CCCCC2)Oc3ccc(cc3)Cl)c4cc(sc4)C(=N)N
CACTVS 3.385NC(=N)c1scc(c1)c2cccc(NC(=O)C3(CCCCC3)Oc4ccc(Cl)cc4)c2
Name:~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-1-(4-chloranylphenoxy)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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