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BioLiP

PDB CCD ID: 5H4
Number of entries in BioLiP: 5
Chemical formula: C22 H24 F N3 S
InChI: InChI=1S/C22H24FN3S/c1-2-26(12-11-17-6-3-8-19(23)14-17)16-18-7-4-9-20(15-18)25-22(24)21-10-5-13-27-21/h3-10,13-15H,2,11-12,16H2,1H3,(H2,24,25)
InChIKey: DFFRHUPAEPPGQC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Fc1cccc(c1)CCN(CC)Cc2cc(ccc2)NC(=[N@H])c3sccc3
OpenEye OEToolkits 1.7.6CCN(CCc1cccc(c1)F)Cc2cccc(c2)NC(=N)c3cccs3
OpenEye OEToolkits 1.7.6[H]/N=C(\c1cccs1)/Nc2cccc(c2)CN(CC)CCc3cccc(c3)F
CACTVS 3.370CCN(CCc1cccc(F)c1)Cc2cccc(NC(=N)c3sccc3)c2
Name:N-[3-({ethyl[2-(3-fluorophenyl)ethyl]amino}methyl)phenyl]thiophene-2-carboximidamide
ChEMBL: CHEMBL3125049
ZINC: ZINC000098208519
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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