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BioLiP

PDB CCD ID: V16
Number of entries in BioLiP: 1
Chemical formula: C12 H18 N2 O
InChI: InChI=1S/C12H18N2O/c1-3-4-5-11-6-7-12(10(2)8-11)13-9-14-15/h6-9,15H,3-5H2,1-2H3,(H,13,14)
InChIKey: LYNOGBKNFIHKLE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCCCc1ccc(c(c1)C)N/C=N\O
CACTVS 3.385CCCCc1ccc(NC=NO)c(C)c1
ACDLabs 12.01N(c1ccc(cc1C)CCCC)[C@H]=NO
OpenEye OEToolkits 2.0.6CCCCc1ccc(c(c1)C)NC=NO
CACTVS 3.385CCCCc1ccc(N\C=N/O)c(C)c1
Name:N-(4-butyl-2-methylphenyl)-N'-hydroxyimidoformamide
ChEMBL: CHEMBL267865
ZINC: ZINC000038337299
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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