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BioLiP

PDB CCD ID: TG9
Number of entries in BioLiP: 1
Chemical formula: C17 H21 N3 S
InChI: InChI=1S/C17H21N3S/c18-16(19)15-11-14(12-7-3-1-4-8-12)17(21-15)20-13-9-5-2-6-10-13/h1,3-4,7-8,11,13,20H,2,5-6,9-10H2,(H3,18,19)
InChIKey: LKLBQIAVDGFJNW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC(=N)c1sc(NC2CCCCC2)c(c1)c3ccccc3
OpenEye OEToolkits 2.0.7[H]/N=C(/c1cc(c(s1)NC2CCCCC2)c3ccccc3)\N
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2cc(sc2NC3CCCCC3)C(=N)N
Name:5-(cyclohexylamino)-4-phenyl-thiophene-2-carboximidamide
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)(download the PDF file).
  • 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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