SEQ2FUN

BioLiP

PDB CCD ID: VCF
Number of entries in BioLiP: 1
Chemical formula: C18 H18 Cl N3 O
InChI: InChI=1S/C18H18ClN3O/c1-21-8-10-22(11-9-21)18-14-4-2-3-5-16(14)23-17-12-13(19)6-7-15(17)20-18/h2-7,12H,8-11H2,1H3
InChIKey: FSRSEANZUZHDHK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1CCN(CC1)C2=Nc3ccc(Cl)cc3Oc4ccccc24
OpenEye OEToolkits 2.0.7CN1CCN(CC1)C2=Nc3ccc(cc3Oc4c2cccc4)Cl
Name:2-chloranyl-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine;
VUF-6884
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).