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BioLiP

PDB CCD ID: PID
Number of entries in BioLiP: 138
Chemical formula: C39 H50 O7
InChI: InChI=1S/C39H50O7/c1-26(16-17-33-35(4,5)24-32(44-28(3)40)25-37(33,8)43)14-12-10-11-13-15-27(2)20-31-21-29(34(42)45-31)18-19-39-36(6,7)22-30(41)23-38(39,9)46-39/h10-16,18-21,30,32,41,43H,22-25H2,1-9H3/b12-10+,13-11+,19-18+,26-14+,27-15+,31-20-/t17-,30-,32-,37+,38+,39-/m0/s1
InChIKey: UYRDHEJRPVSJFM-FROCQLDGSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC(=O)O[CH]1CC(C)(C)[C](=[C]=[CH]C(C)=CC=CC=CC=C(C)C=C2OC(=O)C(=C2)C=C[C]34O[C]3(C)C[CH](O)CC4(C)C)[C](C)(O)C1
OpenEye OEToolkits 1.5.0CC(=CC=CC=CC=C(C)C=C1C=C(C(=O)O1)C=CC23C(CC(CC2(O3)C)O)(C)C)C=C=C4C(CC(CC4(C)O)OC(=O)C)(C)C
OpenEye OEToolkits 1.5.0CC(=C\C=C\C=C\C=C(/C)\C=C/1\C=C(C(=O)O1)\C=C\[C@]23C(C[C@@H](C[C@]2(O3)C)O)(C)C)C=C=C4C(C[C@@H](C[C@@]4(C)O)OC(=O)C)(C)C
ACDLabs 10.04O=C(OC4CC(\C(=C=C\C(=C\C=C\C=C\C=C(\C=C1/OC(=O)C(=C1)/C=C/C23OC3(C)CC(O)CC2(C)C)C)C)C(O)(C)C4)(C)C)C
CACTVS 3.341CC(=O)O[C@H]1CC(C)(C)[C](=[C@]=[CH]/C(C)=C/C=C/C=C/C=C(C)/C=C/2OC(=O)C(=C/2)/C=C/[C@@]34O[C@]3(C)C[C@@H](O)CC4(C)C)[C@](C)(O)C1
Name:PERIDININ
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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