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BioLiP

PDB CCD ID: R3T
Number of entries in BioLiP: 2
Chemical formula: C40 H46 Br N O13
InChI: InChI=1S/C40H46BrNO13/c1-20-24(53-36(50)31(47)29(42-27(45)18-41)22-12-8-6-9-13-22)17-40(51)34(54-35(49)23-14-10-7-11-15-23)32-38(5,33(48)30(46)28(20)37(40,3)4)25(44)16-26-39(32,19-52-26)55-21(2)43/h6-15,24-26,29-32,34,44,46-47,51H,16-19H2,1-5H3,(H,42,45)/t24-,25-,26+,29-,30+,31+,32-,34-,38+,39-,40+/m0/s1
InChIKey: HXKBWXXPMRDSEF-UKXSNLRASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](c5ccccc5)NC(=O)CBr)O)O)OC(=O)c6ccccc6)(CO4)OC(=O)C)O)C)O
OpenEye OEToolkits 2.0.7CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(c5ccccc5)NC(=O)CBr)O)O)OC(=O)c6ccccc6)(CO4)OC(=O)C)O)C)O
CACTVS 3.385CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)CBr)c6ccccc6)C(=C([C@@H](O)C3=O)C5(C)C)C
CACTVS 3.385CC(=O)O[C]12CO[CH]1C[CH](O)[C]3(C)[CH]2[CH](OC(=O)c4ccccc4)[C]5(O)C[CH](OC(=O)[CH](O)[CH](NC(=O)CBr)c6ccccc6)C(=C([CH](O)C3=O)C5(C)C)C
Name:[(1~{S},2~{S},3~{R},4~{S},7~{R},9~{S},10~{S},12~{R},15~{S})-4-acetyloxy-15-[(2~{R},3~{S})-3-(2-bromanylethanoylamino)-2-oxidanyl-3-phenyl-propanoyl]oxy-10,14,16,16-tetramethyl-1,9,12-tris(oxidanyl)-11-oxidanylidene-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl] benzoate
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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