SEQ2FUN

BioLiP

PDB CCD ID: A1EAD
Number of entries in BioLiP: 1
Chemical formula: C14 H16 N2 O4
InChI: InChI=1S/C14H16N2O4/c1-14(5-6-14)4-2-3-8-7-9(17)20-12-10(8)11(18)15-13(19)16-12/h7H,2-6H2,1H3,(H2,15,16,18,19)
InChIKey: ARJKMWXLIHZLQZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1(CC1)CCCC2=CC(=O)OC3=C2C(=O)NC(=O)N3
CACTVS 3.385CC1(CCCC2=CC(=O)OC3=C2C(=O)NC(=O)N3)CC1
Name:SCH-900271
ChEMBL: CHEMBL2036958
DrugBank: DB12433
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).