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BioLiP

PDB CCD ID: ZX3
Number of entries in BioLiP: 1
Chemical formula: C26 H37 N7 O4
InChI: InChI=1S/C26H37N7O4/c1-2-20-25-28-18-5-7-32(8-6-18)9-12-36-15-16-37-22-17-19(29-26(31-25)23(30-20)24(27)34)3-4-21(22)33-10-13-35-14-11-33/h3-4,17-18H,2,5-16H2,1H3,(H2,27,34)(H2,28,29,31)
InChIKey: LXUHFRDECMQRJE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCc1c2nc(c(n1)C(=O)N)Nc3ccc(c(c3)OCCOCCN4CCC(N2)CC4)N5CCOCC5
CACTVS 3.385CCc1nc(C(N)=O)c2Nc3ccc(N4CCOCC4)c(OCCOCCN5CCC(CC5)Nc1n2)c3
Name:3^3-ethyl-5^4-morpholino-6,9-dioxa-2,4-diaza-3(2,6)-pyrazina-1(4,1)-piperidina-5(1,3)-benzenacycloundecaphane-3^5-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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