SEQ2FUN

BioLiP

PDB CCD ID: MIL
Number of entries in BioLiP: 2
Chemical formula: C12 H9 N3 O
InChI: InChI=1S/C12H9N3O/c1-8-11(9-2-4-14-5-3-9)6-10(7-13)12(16)15-8/h2-6H,1H3,(H,15,16)
InChIKey: PZRHRDRVRGEVNW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1=C(C=C(C(=O)N1)C#N)c2ccncc2
CACTVS 3.341CC1=C(C=C(C#N)C(=O)N1)c2ccncc2
ACDLabs 10.04N#CC1=CC(=C(NC1=O)C)c2ccncc2
Name:MILRINONE
ChEMBL: CHEMBL189
DrugBank: DB00235
ZINC: ZINC000009224016
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).