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BioLiP

PDB CCD ID: MFF
Number of entries in BioLiP: 1
Chemical formula: C29 H48 N2 O5
InChI: InChI=1S/C29H48N2O5/c1-7-9-27-22(5)26(33)18-28(36-27)25(31)11-8-10-19(2)14-21(4)15-20(3)12-13-24(32)16-23(30)17-29(34)35-6/h7-13,15,21-28,32-33H,14,16-18,30-31H2,1-6H3/b9-7+,11-8+,13-12+,19-10+,20-15-/t21-,22+,23+,24+,25+,26-,27+,28+/m1/s1
InChIKey: PLLUXUKFSITXBR-MOCDELMQSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COC(=O)C[C@@H](N)C[C@@H](O)\C=C\C(C)=C/[C@H](C)CC(/C)=C/C=C/[C@H](N)[C@@H]1C[C@@H](O)[C@H](C)[C@@H](O1)/C=C/C
OpenEye OEToolkits 2.0.7CC=CC1C(C(CC(O1)C(C=CC=C(C)CC(C)C=C(C)C=CC(CC(CC(=O)OC)N)O)N)O)C
CACTVS 3.385COC(=O)C[CH](N)C[CH](O)C=CC(C)=C[CH](C)CC(C)=CC=C[CH](N)[CH]1C[CH](O)[CH](C)[CH](O1)C=CC
OpenEye OEToolkits 2.0.7C/C=C/[C@H]1[C@H]([C@@H](C[C@H](O1)[C@H](/C=C/C=C(\C)/C[C@@H](C)/C=C(/C)\C=C\[C@@H](C[C@@H](CC(=O)OC)N)O)N)O)C
Name:methyl (3~{S},5~{R},6~{E},8~{Z},10~{R},12~{E},14~{E},16~{S})-3,16-bis(azanyl)-8,10,12-trimethyl-16-[(2~{S},4~{R},5~{S},6~{S})-5-methyl-4-oxidanyl-6-[(~{E})-prop-1-enyl]oxan-2-yl]-5-oxidanyl-hexadeca-6,8,12,14-tetraenoate
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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