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BioLiP

PDB CCD ID: K5Z
Number of entries in BioLiP: 2
Chemical formula: C14 H17 N3 S
InChI: InChI=1S/C14H17N3S/c15-8-4-7-12-11(9-13(18-12)14(16)17)10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8,15H2,(H3,16,17)
InChIKey: MCPMDVYDZQBIHS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7[H]/N=C(\c1cc(c(s1)CCCN)c2ccccc2)/N
CACTVS 3.385NCCCc1sc(cc1c2ccccc2)C(N)=N
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2cc(sc2CCCN)C(=N)N
Name:5-(3-azanylpropyl)-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).
  • 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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