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BioLiP

PDB CCD ID: 6EU
Number of entries in BioLiP: 151
Chemical formula: C37 H40 O9
InChI: InChI=1S/C37H40O9/c1-21(2)35-17-23(4)37-27(33(35)44-36(45-35,46-37)19-24-9-7-6-8-10-24)14-26(18-34(41)30(37)13-22(3)32(34)40)20-43-31(39)16-25-11-12-28(38)29(15-25)42-5/h6-15,23,27,30,33,38,41H,1,16-20H2,2-5H3/t23-,27+,30-,33-,34-,35-,36-,37-/m1/s1
InChIKey: DSDNAKHZNJAGHN-MXTYGGKSSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4CC1CC2(C3C4C1(C5C=C(C(=O)C5(CC(=C4)COC(=O)Cc6ccc(c(c6)OC)O)O)C)OC(O3)(O2)Cc7ccccc7)C(=C)C
CACTVS 3.385COc1cc(CC(=O)OCC2=C[CH]3[CH]4O[C]5(Cc6ccccc6)O[C]4(C[CH](C)[C]3(O5)[CH]7C=C(C)C(=O)[C]7(O)C2)C(C)=C)ccc1O
CACTVS 3.385COc1cc(CC(=O)OCC2=C[C@H]3[C@H]4O[C@]5(Cc6ccccc6)O[C@]4(C[C@@H](C)[C@]3(O5)[C@@H]7C=C(C)C(=O)[C@@]7(O)C2)C(C)=C)ccc1O
ACDLabs 12.01COc1cc(ccc1O)CC(=O)OCC=3CC2(C(C=C(C2=O)C)C54C(C=3)C6C(CC4C)(OC(O5)(O6)Cc7ccccc7)\C(=C)C)O
OpenEye OEToolkits 2.0.4C[C@@H]1C[C@]2([C@H]3[C@H]4[C@]1([C@@H]5C=C(C(=O)[C@]5(CC(=C4)COC(=O)Cc6ccc(c(c6)OC)O)O)C)O[C@](O3)(O2)Cc7ccccc7)C(=C)C
Name:resiniferatoxin;
RTX
ChEMBL: CHEMBL17976
DrugBank: DB06515
ZINC: ZINC000004262463
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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