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BioLiP

PDB CCD ID: UAV
Number of entries in BioLiP: 1
Chemical formula: C31 H48 O3
InChI: InChI=1S/C31H48O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-31(34)26(6)29(32)27-18-7-8-19-28(27)30(31)33/h7-8,18-20,22-24,26,34H,9-17,21H2,1-6H3/b25-20+/t23?,24-,26-,31+/m0/s1
InChIKey: OOJSROHRRKVBFW-USURNWHCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@H]1C(=O)c2ccccc2C(=O)[C@]1(C/C=C(\C)/CCC[C@@H](C)CCCC(C)CCCC(C)C)O
CACTVS 3.385CC(C)CCCC(C)CCC[C@H](C)CCC\C(C)=C\C[C@@]1(O)[C@@H](C)C(=O)c2ccccc2C1=O
ACDLabs 12.01c12c(cccc1)C(=O)C(C[C@H]=C(CCCC(CCCC(CCCC(C)C)C)C)C)(C(C2=O)C)O
OpenEye OEToolkits 2.0.7CC1C(=O)c2ccccc2C(=O)C1(CC=C(C)CCCC(C)CCCC(C)CCCC(C)C)O
CACTVS 3.385CC(C)CCCC(C)CCC[CH](C)CCCC(C)=CC[C]1(O)[CH](C)C(=O)c2ccccc2C1=O
Name:(2R,3R)-2-hydroxy-3-methyl-2-[(2E,7S)-3,7,11,15-tetramethylhexadec-2-en-1-yl]-2,3-dihydronaphthalene-1,4-dione
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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