SEQ2FUN

BioLiP

PDB CCD ID: MYT
Number of entries in BioLiP: 5
Chemical formula: C14 H14 N2 O
InChI: InChI=1S/C14H14N2O/c1-14(2,12-6-4-8-16-10-12)13(17)11-5-3-7-15-9-11/h3-10H,1-2H3
InChIKey: FJLBFSROUSIWMA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(c1cccnc1)C(c2cccnc2)(C)C
CACTVS 3.341
OpenEye OEToolkits 1.5.0		CC(C)(c1cccnc1)C(=O)c2cccnc2
Name:METYRAPONE
ChEMBL: CHEMBL934
DrugBank: DB01011
ZINC: ZINC000000001728
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).