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BioLiP

PDB CCD ID: Y02
Number of entries in BioLiP: 1
Chemical formula: C23 H37 N O6
InChI: InChI=1S/C23H37NO6/c1-14-12-15(2)20(16(3)13-14)30-11-10-24-22(28)21(29-7)19(27)18(26)17(25)8-9-23(4,5)6/h8-9,12-13,17-19,21,25-27H,10-11H2,1-7H3,(H,24,28)/b9-8+/t17-,18+,19-,21-/m1/s1
InChIKey: UMRMEUOEFMNZRM-SWQIVCBNSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0Cc1cc(c(c(c1)C)OCCNC(=O)C(C(C(C(C=CC(C)(C)C)O)O)O)OC)C
OpenEye OEToolkits 1.7.0Cc1cc(c(c(c1)C)OCCNC(=O)[C@@H]([C@@H]([C@H]([C@@H](/C=C/C(C)(C)C)O)O)O)OC)C
CACTVS 3.370CO[C@H]([C@H](O)[C@@H](O)[C@H](O)\C=C\C(C)(C)C)C(=O)NCCOc1c(C)cc(C)cc1C
CACTVS 3.370CO[CH]([CH](O)[CH](O)[CH](O)C=CC(C)(C)C)C(=O)NCCOc1c(C)cc(C)cc1C
ACDLabs 12.01O=C(NCCOc1c(cc(cc1C)C)C)C(OC)C(O)C(O)C(O)/C=C/C(C)(C)C
Name:(2R,3R,4S,5R,6E)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-[2-(2,4,6-trimethylphenoxy)ethyl]non-6-enamide
ChEMBL: CHEMBL1738931
ZINC: ZINC000066165977
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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