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BioLiP

PDB CCD ID: J2N
Number of entries in BioLiP: 2
Chemical formula: C13 H16 N4 O2
InChI: InChI=1S/C13H16N4O2/c14-11(15)8-3-5-9(6-4-8)17-13(19)10-2-1-7-16-12(10)18/h3-6,10H,1-2,7H2,(H3,14,15)(H,16,18)(H,17,19)/t10-/m0/s1
InChIKey: IZWNURHHAQZXMJ-JTQLQIEISA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC(=N)c1ccc(NC(=O)[CH]2CCCNC2=O)cc1
OpenEye OEToolkits 2.0.6[H]/N=C(/c1ccc(cc1)NC(=O)[C@H]2CCCNC2=O)\N
OpenEye OEToolkits 2.0.6c1cc(ccc1C(=N)N)NC(=O)C2CCCNC2=O
CACTVS 3.385NC(=N)c1ccc(NC(=O)[C@H]2CCCNC2=O)cc1
Name:(3~{S})-~{N}-(4-carbamimidoylphenyl)-2-oxidanylidene-piperidine-3-carboxamide
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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