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BioLiP

PDB CCD ID: 0UR
Number of entries in BioLiP: 17
Chemical formula: C52 H76 O5
InChI: InChI=1S/C52H76O5/c1-11-12-13-14-15-16-17-18-19-30-50(56)57-38-44(49(55)35-48-43(6)34-46(54)37-52(48,9)10)29-23-28-40(3)25-21-20-24-39(2)26-22-27-41(4)31-32-47-42(5)33-45(53)36-51(47,7)8/h19-33,45-47,53-54H,11-18,34-38H2,1-10H3/b21-20+,26-22+,28-23+,30-19-,32-31+,39-24+,40-25+,41-27+,44-29+/t45-,46+,47-/m0/s1
InChIKey: UERRVASYDCUNEJ-DHYZAJTQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCCCCCCC=CC(=O)OCC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC1C(=CC(CC1(C)C)O)C)C)C(=O)CC2=C(CC(CC2(C)C)O)C
OpenEye OEToolkits 2.0.7CCCCCCCCC/C=C\C(=O)OC/C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@H]1C(=C[C@@H](CC1(C)C)O)C)\C)/C(=O)CC2=C(C[C@H](CC2(C)C)O)C
CACTVS 3.385CCCCCCCCCC=CC(=O)OCC(=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[CH]1C(=C[CH](O)CC1(C)C)C)C(=O)CC2=C(C)C[CH](O)CC2(C)C
CACTVS 3.385CCCCCCCCC\C=C/C(=O)OC\C(=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H]1C(=C[C@H](O)CC1(C)C)C)C(=O)CC2=C(C)C[C@@H](O)CC2(C)C
Name:Siphonein
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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