SEQ2FUN

BioLiP

PDB CCD ID: E62
Number of entries in BioLiP: 1
Chemical formula: C20 H27 N O6
InChI: InChI=1S/C20H27NO6/c1-11-7-8-16(23)19(25)15(22)6-4-5-13-9-14(21-3)10-17(24)18(13)20(26)27-12(11)2/h4-5,9-12,15,19,21-22,24-25H,6-8H2,1-3H3/b5-4+/t11-,12+,15+,19+/m1/s1
InChIKey: OGTAOVBFMGEJTQ-FSYYGYTQSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNc1cc(O)c2C(=O)O[CH](C)[CH](C)CCC(=O)[CH](O)[CH](O)CC=Cc2c1
OpenEye OEToolkits 2.0.4CC1CCC(=O)C(C(CC=Cc2cc(cc(c2C(=O)OC1C)O)NC)O)O
OpenEye OEToolkits 2.0.4C[C@@H]1CCC(=O)[C@H]([C@H](C/C=C/c2cc(cc(c2C(=O)O[C@H]1C)O)NC)O)O
CACTVS 3.385CNc1cc(O)c2C(=O)O[C@@H](C)[C@H](C)CCC(=O)[C@@H](O)[C@@H](O)C\C=C\c2c1
ACDLabs 12.01CC1C(OC(c2c(C=CCC(C(C(CC1)=O)O)O)cc(NC)cc2O)=O)C
Name:(3S,4R,8S,9S,11E)-8,9,16-trihydroxy-3,4-dimethyl-14-(methylamino)-3,4,5,6,9,10-hexahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).