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BioLiP

PDB CCD ID: T2Z
Number of entries in BioLiP: 2
Chemical formula: C30 H48 O9
InChI: InChI=1S/C30H48O9/c1-8-23(33)20(4)28-24(38-28)17-29(6,35)14-9-10-18(2)27-19(3)11-12-25(37-21(5)31)30(7,36)15-13-22(32)16-26(34)39-27/h9-12,14,19-20,22-25,27-28,32-33,35-36H,8,13,15-17H2,1-7H3/b12-11+,14-9+,18-10+/t19-,20+,22+,23-,24+,25-,27+,28+,29-,30+/m0/s1
InChIKey: SDUSVHUQNWGNCQ-MLQHUJDKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC[C@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@@](C)(O)\C=C\C=C(/C)[C@H]2OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(C)=O)/C=C/[C@@H]2C
CACTVS 3.385CC[CH](O)[CH](C)[CH]1O[CH]1C[C](C)(O)C=CC=C(C)[CH]2OC(=O)C[CH](O)CC[C](C)(O)[CH](OC(C)=O)C=C[CH]2C
OpenEye OEToolkits 2.0.7CC[C@@H]([C@@H](C)[C@@H]1[C@H](O1)C[C@](C)(/C=C/C=C(\C)/[C@@H]2[C@H](/C=C/[C@@H]([C@](CC[C@H](CC(=O)O2)O)(C)O)OC(=O)C)C)O)O
OpenEye OEToolkits 2.0.7CCC(C(C)C1C(O1)CC(C)(C=CC=C(C)C2C(C=CC(C(CCC(CC(=O)O2)O)(C)O)OC(=O)C)C)O)O
Name:[(2~{S},3~{S},4~{E},6~{S},7~{R},10~{R})-3,7-dimethyl-2-[(2~{E},4~{E},6~{R})-6-methyl-6-oxidanyl-7-[(2~{R},3~{R})-3-[(2~{R},3~{S})-3-oxidanylpentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7,10-bis(oxidanyl)-12-oxidanylidene-1-oxacyclododec-4-en-6-yl] ethanoate
ZINC: ZINC000070718700
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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