SEQ2FUN

BioLiP

PDB CCD ID: KJM
Number of entries in BioLiP: 1
Chemical formula: C11 H13 Cl N2
InChI: InChI=1S/C11H13ClN2/c12-9-4-1-3-8(7-9)11(10(13)14)5-2-6-11/h1,3-4,7H,2,5-6H2,(H3,13,14)
InChIKey: XNPVOSOTFKAKIZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6[H]/N=C(\C1(CCC1)c2cccc(c2)Cl)/N
CACTVS 3.385NC(=N)C1(CCC1)c2cccc(Cl)c2
ACDLabs 12.01N\C(=N)C1(CCC1)c2cc(ccc2)Cl
OpenEye OEToolkits 2.0.6c1cc(cc(c1)Cl)C2(CCC2)C(=N)N
Name:1-(3-chlorophenyl)cyclobutane-1-carboximidamide
ChEMBL: CHEMBL4560149
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).