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BioLiP

PDB CCD ID: 4C4
Number of entries in BioLiP: 2
Chemical formula: C24 H33 N O6
InChI: InChI=1S/C24H33NO6/c1-6-7-10-16(2)12-13-18(4)22(27)21-19(26)15-20(31-23(21)28)17(3)11-8-9-14-25-24(29)30-5/h9,12-15,17,26H,6-8,10-11H2,1-5H3,(H,25,29)/b14-9+,16-12+,18-13+/t17-/m1/s1
InChIKey: SPQDIDVJAZFBRL-WXFBSNOUSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C=1(C(OC(=CC=1O)C(C)CC[C@H]=[C@H]NC(=O)OC)=O)C(=O)C(C)=[C@H]\C=C(/C)CCCC
OpenEye OEToolkits 1.7.6CCCC/C(=C/C=C(\C)/C(=O)C1=C(C=C(OC1=O)[C@H](C)CC/C=C/NC(=O)OC)O)/C
CACTVS 3.385CCCCC(C)=CC=C(C)C(=O)C1=C(O)C=C(OC1=O)[CH](C)CCC=CNC(=O)OC
OpenEye OEToolkits 1.7.6CCCCC(=CC=C(C)C(=O)C1=C(C=C(OC1=O)C(C)CCC=CNC(=O)OC)O)C
CACTVS 3.385CCCCC(/C)=C/C=C(C)/C(=O)C1=C(O)C=C(OC1=O)[C@H](C)CC/C=C/NC(=O)OC
Name:Myxopyronin B
ChEMBL: CHEMBL247042
ZINC: ZINC000095606603
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)(download the PDF file).
  • 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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