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BioLiP

PDB CCD ID: 7IU
Number of entries in BioLiP: 1
Chemical formula: C34 H33 N5 O6
InChI: InChI=1S/C34H33N5O6/c1-39-8-10-44-12-11-43-9-4-5-21-13-26-30(36-18-21)38-33(42)34(26)16-22-14-23(19-35-28(22)17-34)31(40)37-27(32(39)41)15-24-20-45-29-7-3-2-6-25(24)29/h2-7,13-14,18-20,27H,8-12,15-17H2,1H3,(H,37,40)(H,36,38,42)/b5-4+/t27-,34+/m1/s1
InChIKey: RETFPWRXLRKPLP-INILNPPNSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN1CCOCCOCC=Cc2cc3c(nc2)NC(=O)C34Cc5cc(cnc5C4)C(=O)NC(C1=O)Cc6coc7c6cccc7
CACTVS 3.385CN1CCOCCOCC=Cc2cnc3NC(=O)[C]4(Cc5cc(cnc5C4)C(=O)N[CH](Cc6coc7ccccc67)C1=O)c3c2
CACTVS 3.385CN1CCOCCOC/C=C/c2cnc3NC(=O)[C@]4(Cc5cc(cnc5C4)C(=O)N[C@H](Cc6coc7ccccc67)C1=O)c3c2
OpenEye OEToolkits 2.0.7CN1CCOCCOC/C=C/c2cc3c(nc2)NC(=O)[C@]34Cc5cc(cnc5C4)C(=O)N[C@@H](C1=O)Cc6coc7c6cccc7
Name:(1S,20E)-10-(benzofuran-3-ylmethyl)-12-methyl-15,18-dioxa-5,9,12,24,26-pentazapentacyclo[20.5.2.11,4.13,7.025,28]hentriaconta-3(30),4,6,20,22(29),23,25(28)-heptaene-8,11,27-trione
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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