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BioLiP

PDB CCD ID: O04
Number of entries in BioLiP: 1
Chemical formula: C13 H17 N3 O2
InChI: InChI=1S/C13H17N3O2/c14-13(15)11-6-4-10(5-7-11)9-16-18-12-3-1-2-8-17-12/h4-7,9,12H,1-3,8H2,(H3,14,15)/b16-9+/t12-/m0/s1
InChIKey: WEPKQSGLGGDMSU-RGZVIEDOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc(ccc1C=NOC2CCCCO2)C(=N)N
CACTVS 3.352NC(=N)c1ccc(cc1)/C=N/O[C@H]2CCCCO2
CACTVS 3.352NC(=N)c1ccc(cc1)C=NO[CH]2CCCCO2
OpenEye OEToolkits 1.7.0[H]/N=C(/c1ccc(cc1)/C=N/O[C@H]2CCCCO2)\N
ACDLabs 11.02N(/OC1OCCCC1)=C\c2ccc(C(=[N@H])N)cc2
Name:(E)-4-((tetrahydro-2H-pyran-2-yloxyimino)methyl)benzimidamide
ZINC: ZINC000058638994
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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