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BioLiP Library

PDB CCD ID: 8FF
Number of entries in BioLiP: 1
Chemical formula: C33 H49 N O3
InChI: InChI=1S/C33H49NO3/c1-5-6-9-25(14-17-30(35)29-11-8-19-34-29)22(2)27-15-16-28-26(10-7-18-33(27,28)4)13-12-24-20-31(36)23(3)32(37)21-24/h8,11-13,19,22,25,27-28,31-32,34,36-37H,3,5-7,9-10,14-18,20-21H2,1-2,4H3/b26-13+/t22-,25+,27-,28+,31-,32-,33-/m1/s1
InChIKey: LSFVNCITLLLHBJ-LTRSXRPOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCCCC(CCC(=O)c1ccc[nH]1)C(C)C2CCC3C2(CCCC3=CC=C4CC(C(=C)C(C4)O)O)C
CACTVS 3.385CCCC[CH](CCC(=O)c1[nH]ccc1)[CH](C)[CH]2CC[CH]3C(CCC[C]23C)=CC=C4C[CH](O)C(=C)[CH](O)C4
CACTVS 3.385CCCC[C@@H](CCC(=O)c1[nH]ccc1)[C@@H](C)[C@H]2CC[C@H]3C(/CCC[C@]23C)=C/C=C\4C[C@@H](O)C(=C)[C@H](O)C\4
OpenEye OEToolkits 2.0.6CCCC[C@@H](CCC(=O)c1ccc[nH]1)[C@@H](C)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\C=C4C[C@H](C(=C)[C@@H](C4)O)O)C
Name:
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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