SEQ2FUN

BioLiP

PDB CCD ID: HK0
Number of entries in BioLiP: 1
Chemical formula: C26 H26 N4 O6
InChI: InChI=1S/C26H26N4O6/c1-34-24-16-18(6-8-22(24)30(32)33)17-5-7-19-21(15-17)27-25-20(28-26(19)31)3-2-4-23(25)36-14-11-29-9-12-35-13-10-29/h2-8,15-16,27H,9-14H2,1H3,(H,28,31)
InChIKey: FNAOLRABVJJTRC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6COc1cc(ccc1[N+](=O)[O-])c2ccc3c(c2)Nc4c(cccc4OCCN5CCOCC5)NC3=O
CACTVS 3.370COc1cc(ccc1[N+]([O-])=O)c2ccc3C(=O)Nc4cccc(OCCN5CCOCC5)c4Nc3c2
ACDLabs 12.01[O-][N+](=O)c1ccc(cc1OC)c4ccc5C(=O)Nc3cccc(OCCN2CCOCC2)c3Nc5c4
Name:3-(3-methoxy-4-nitrophenyl)-6-[2-(morpholin-4-yl)ethoxy]-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one
ZINC: ZINC000071788612
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).