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BioLiP

PDB CCD ID: O13
Number of entries in BioLiP: 1
Chemical formula: C14 H20 N4 O
InChI: InChI=1S/C14H20N4O/c1-18-8-2-3-13(10-18)19-17-9-11-4-6-12(7-5-11)14(15)16/h4-7,9,13H,2-3,8,10H2,1H3,(H3,15,16)/b17-9+/t13-/m1/s1
InChIKey: GFIFKVKMSCQHRZ-LFMVTYOGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0[H]/N=C(/c1ccc(cc1)/C=N/O[C@@H]2CCCN(C2)C)\N
OpenEye OEToolkits 1.7.0CN1CCCC(C1)ON=Cc2ccc(cc2)C(=N)N
ACDLabs 11.02N(/OC1CCCN(C)C1)=C\c2ccc(C(=[N@H])N)cc2
CACTVS 3.352CN1CCC[CH](C1)ON=Cc2ccc(cc2)C(N)=N
CACTVS 3.352CN1CCC[C@H](C1)O\N=C\c2ccc(cc2)C(N)=N
Name:(E)-4-((1-methylpiperidin-3-yloxyimino)methyl)benzimidamide
ZINC: ZINC000058638799
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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