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BioLiP

PDB CCD ID: USY
Number of entries in BioLiP: 1
Chemical formula: C11 H14 F N3 O
InChI: InChI=1S/C11H14FN3O/c12-9-5-3-8(4-6-9)10(16)2-1-7-15-11(13)14/h3-6H,1-2,7H2,(H4,13,14,15)
InChIKey: JGRDPVUWSFRGMI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7[H]/N=C(/N)\NCCCC(=O)c1ccc(cc1)F
OpenEye OEToolkits 2.0.7c1cc(ccc1C(=O)CCCNC(=N)N)F
ACDLabs 12.01C(=N)(\N)NCCCC(c1ccc(F)cc1)=O
CACTVS 3.385NC(=N)NCCCC(=O)c1ccc(F)cc1
Name:N-[4-(4-fluorophenyl)-4-oxobutyl]guanidine
ChEMBL: CHEMBL5192523
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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