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BioLiP

PDB CCD ID: U4G
Number of entries in BioLiP: 8
Chemical formula: C9 H21 N3
InChI: InChI=1S/C9H21N3/c1-2-3-4-5-6-7-8-12-9(10)11/h2-8H2,1H3,(H4,10,11,12)
InChIKey: XPYXSZDENRDLKD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7[H]/N=C(\N)/NCCCCCCCC
ACDLabs 12.01C(C)CCCCCCNC(\N)=N
CACTVS 3.385CCCCCCCCNC(N)=N
OpenEye OEToolkits 2.0.7CCCCCCCCNC(=N)N
Name:N-octylguanidine
ChEMBL: CHEMBL440685
ZINC: ZINC000001652272
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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