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BioLiP

PDB CCD ID: 9ET
Number of entries in BioLiP: 1
Chemical formula: C20 H19 N O4
InChI: InChI=1S/C20H19NO4/c1-11-8-16-14-5-4-13(23)9-17(14)21-18(16)15-6-7-20(3,25-19(11)15)10-24-12(2)22/h4-9,21,23H,10H2,1-3H3/t20-/m1/s1
InChIKey: HGIQTDGMLIBTAD-HXUWFJFHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1cc2c3ccc(cc3[nH]c2c4c1OC(C=C4)(C)COC(=O)C)O
OpenEye OEToolkits 2.0.6Cc1cc2c3ccc(cc3[nH]c2c4c1O[C@@](C=C4)(C)COC(=O)C)O
CACTVS 3.385CC(=O)OC[C@]1(C)Oc2c(C)cc3c([nH]c4cc(O)ccc34)c2C=C1
CACTVS 3.385CC(=O)OC[C]1(C)Oc2c(C)cc3c([nH]c4cc(O)ccc34)c2C=C1
Name:Murrayamine-I
ZINC: ZINC000015257203
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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