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BioLiP

PDB CCD ID: F5S
Number of entries in BioLiP: 2
Chemical formula: C26 H27 N O7
InChI: InChI=1S/C26H27NO7/c1-16-11-24-23(34-24)6-4-3-5-19(27-32-15-17-7-9-21(31-2)10-8-17)12-18-13-20(28)14-22(29)25(18)26(30)33-16/h3-10,13-14,16,23-24,28-29H,11-12,15H2,1-2H3/b5-3+,6-4-,27-19-/t16-,23-,24-/m1/s1
InChIKey: PACPIEIVCXUTPG-XVFAOPLPSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C2/C(C=CC=CC1C(O1)CC(OC(c3c(O)cc(cc23)O)=O)C)=N\OCc4ccc(OC)cc4
OpenEye OEToolkits 2.0.6CC1CC2C(O2)C=CC=CC(=NOCc3ccc(cc3)OC)Cc4cc(cc(c4C(=O)O1)O)O
CACTVS 3.385COc1ccc(CO/N=C/2Cc3cc(O)cc(O)c3C(=O)O[C@H](C)C[C@H]4O[C@@H]4/C=C\C=C/2)cc1
OpenEye OEToolkits 2.0.6C[C@@H]1C[C@@H]2C(O2)/C=C\C=C\C(=N\OCc3ccc(cc3)OC)\Cc4cc(cc(c4C(=O)O1)O)O
CACTVS 3.385COc1ccc(CON=C2Cc3cc(O)cc(O)c3C(=O)O[CH](C)C[CH]4O[CH]4C=CC=C2)cc1
Name:(1aR,2Z,4E,6E,14R,15aR)-9,11-dihydroxy-6-{[(4-methoxyphenyl)methoxy]imino}-14-methyl-1a,6,7,14,15,15a-hexahydro-12H-oxireno[e][2]benzoxacyclotetradecin-12-one
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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