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BioLiP

PDB CCD ID: M3D
Number of entries in BioLiP: 16
Chemical formula: C28 H25 N3 O4
InChI: InChI=1S/C28H25N3O4/c29-18-22-15-19(6-8-25(22)32)20-5-7-23-24(28(33)30-9-10-31-11-13-34-14-12-31)16-21-3-1-2-4-26(21)35-27(23)17-20/h1-8,15-17,32H,9-14H2,(H,30,33)
InChIKey: WKDYAACRENBHRU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)C=C(c3ccc(cc3O2)c4ccc(c(c4)C#N)O)C(=O)NCCN5CCOCC5
ACDLabs 12.01C2=C(C(=O)NCCN1CCOCC1)c4ccc(cc4Oc3c2cccc3)c5ccc(O)c(C#N)c5
CACTVS 3.385Oc1ccc(cc1C#N)c2ccc3c(Oc4ccccc4C=C3C(=O)NCCN5CCOCC5)c2
Name:7-(3-cyano-4-hydroxyphenyl)-N-[2-(morpholin-4-yl)ethyl]dibenzo[b,f]oxepine-10-carboxamide
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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