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BioLiP

PDB CCD ID: KDK
Number of entries in BioLiP: 2
Chemical formula: C17 H21 N3 S
InChI: InChI=1S/C17H21N3S/c18-17(19)16-11-14(13-4-2-1-3-5-13)15(21-16)10-12-6-8-20-9-7-12/h1-5,11-12,20H,6-10H2,(H3,18,19)
InChIKey: YAVOSGXIZPYJCA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC(=N)c1sc(CC2CCNCC2)c(c1)c3ccccc3
OpenEye OEToolkits 2.0.7[H]/N=C(/c1cc(c(s1)CC2CCNCC2)c3ccccc3)\N
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2cc(sc2CC3CCNCC3)C(=N)N
Name:4-phenyl-5-(piperidin-4-ylmethyl)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).
  • 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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