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BioLiP

PDB CCD ID: TZX
Number of entries in BioLiP: 1
Chemical formula: C26 H29 N3 O4
InChI: InChI=1S/C26H29N3O4/c1-30-24-12-17(13-25(31-2)26(24)32-3)21-15-28-16-22-19(21)6-11-33-23-14-18(4-5-20(22)23)29-9-7-27-8-10-29/h4-5,12-16,27H,6-11H2,1-3H3
InChIKey: QFFKJPJEWNRMHC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cc(cc(OC)c1OC)c2cncc3c2CCOc4cc(ccc34)N5CCNCC5
OpenEye OEToolkits 2.0.7COc1cc(cc(c1OC)OC)c2cncc-3c2CCOc4c3ccc(c4)N5CCNCC5
Name:9-piperazin-1-yl-4-(3,4,5-trimethoxyphenyl)-5,6-dihydro-[1]benzoxepino[5,4-c]pyridine
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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