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BioLiP

PDB CCD ID: S7R
Number of entries in BioLiP: 1
Chemical formula: C23 H24 Cl N5 O S
InChI: InChI=1S/C23H24ClN5OS/c24-17-4-6-18(7-5-17)29-23(8-10-27-11-9-23)22(30)28-19-3-1-2-15(12-19)16-13-20(21(25)26)31-14-16/h1-7,12-14,27,29H,8-11H2,(H3,25,26)(H,28,30)
InChIKey: NWVQLOGJVFRATP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc(c1)NC(=O)C2(CCNCC2)Nc3ccc(cc3)Cl)c4cc(sc4)C(=N)N
OpenEye OEToolkits 2.0.7[H]/N=C(\c1cc(cs1)c2cccc(c2)NC(=O)C3(CCNCC3)Nc4ccc(cc4)Cl)/N
CACTVS 3.385NC(=N)c1scc(c1)c2cccc(NC(=O)C3(CCNCC3)Nc4ccc(Cl)cc4)c2
Name:~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-4-[(4-chlorophenyl)amino]piperidine-4-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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