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BioLiP

PDB CCD ID: LIR
Number of entries in BioLiP: 1
Chemical formula: C19 H21 N6 O2
InChI: InChI=1S/C19H20N6O2/c1-23-17(26)15-16(18(23)27)25(10-13-6-3-2-5-12(13)9-20)19(22-15)24-8-4-7-14(21)11-24/h2-3,5-6,14H,4,7-8,10-11,21H2,1H3/p+1/t14-/m0/s1
InChIKey: WVRGIUWTFUXDGX-AWEZNQCLSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN1C(=O)c2c([n+](c([nH]2)N3CCCC(C3)N)Cc4ccccc4C#N)C1=O
ACDLabs 10.04N#Cc1ccccc1C[n+]2c(nc3c2C(=O)N(C3=O)C)N4CCCC(N)C4
CACTVS 3.341CN1C(=O)c2[nH]c(N3CCC[CH](N)C3)[n+](Cc4ccccc4C#N)c2C1=O
OpenEye OEToolkits 1.5.0CN1C(=O)c2c([n+](c([nH]2)N3CCC[C@@H](C3)N)Cc4ccccc4C#N)C1=O
CACTVS 3.341CN1C(=O)c2[nH]c(N3CCC[C@H](N)C3)[n+](Cc4ccccc4C#N)c2C1=O
Name:2-[(3S)-3-AMINOPIPERIDIN-1-YL]-1-(2-CYANOBENZYL)-5-METHYL-4,6-DIOXO-3,4,5,6-TETRAHYDROPYRROLO[3,4-D]IMIDAZOL-1-IUM
ZINC: ZINC000103548516
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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