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BioLiP

PDB CCD ID: 175
Number of entries in BioLiP: 0
Chemical formula: C8 H16 N4 O3
InChI: InChI=1S/C8H16N4O3/c1-4(10)7-11-5(2-9)8(15)12(7)3-6(13)14/h4-5,7,11H,2-3,9-10H2,1H3,(H,13,14)/t4-,5-,7-/m0/s1
InChIKey: MOTCYKZNVUEYFO-VPLCAKHXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C1NC(C(=O)N1CC(=O)O)CN)N
ACDLabs 10.04O=C1N(CC(=O)O)C(NC1CN)C(N)C
OpenEye OEToolkits 1.5.0C[C@@H](C1NC(C(=O)N1CC(=O)O)CN)N
CACTVS 3.341C[C@H](N)[C@H]1N[C@@H](CN)C(=O)N1CC(O)=O
CACTVS 3.341C[CH](N)[CH]1N[CH](CN)C(=O)N1CC(O)=O
Name:3,5-DIHYDRO-5-METHYLIDENE-4H-IMIDAZOL-4-ON
DrugBank: DB03094
ZINC: ZINC000022921366
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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