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BioLiP

PDB CCD ID: 39O
Number of entries in BioLiP: 1
Chemical formula: C10 H13 N3 O
InChI: InChI=1S/C10H13N3O/c1-6-4-8-9(5-7(6)11)13(3)10(14)12(8)2/h4-5H,11H2,1-3H3
InChIKey: DHPXTEFKFUCWDK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1C(=O)N(C)c2cc(N)c(C)cc12
ACDLabs 12.01O=C2N(c1cc(c(cc1N2C)N)C)C
OpenEye OEToolkits 1.9.2Cc1cc2c(cc1N)N(C(=O)N2C)C
Name:5-amino-1,3,6-trimethyl-1,3-dihydro-2H-benzimidazol-2-one
ChEMBL: CHEMBL2335381
ZINC: ZINC000004999817
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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