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BioLiP

PDB CCD ID: XIA
Number of entries in BioLiP: 2
Chemical formula: C17 H22 O4
InChI: InChI=1S/C17H22O4/c1-11(2)5-4-8-17(3)15(18)10-13-9-12(16(19)20)6-7-14(13)21-17/h5-7,9,15,18H,4,8,10H2,1-3H3,(H,19,20)/t15-,17+/m0/s1
InChIKey: ZBMFQFAGMKFJIS-DOTOQJQBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)=CCC[C]1(C)Oc2ccc(cc2C[CH]1O)C(O)=O
OpenEye OEToolkits 2.0.6CC(=CCC[C@@]1([C@H](Cc2cc(ccc2O1)C(=O)O)O)C)C
OpenEye OEToolkits 2.0.6CC(=CCCC1(C(Cc2cc(ccc2O1)C(=O)O)O)C)C
CACTVS 3.385CC(C)=CCC[C@@]1(C)Oc2ccc(cc2C[C@@H]1O)C(O)=O
Name:(2R,3S)-2-methyl-2-(4-methylpent-3-enyl)-3-oxidanyl-3,4-dihydrochromene-6-carboxylic acid;
xiamenmycin B
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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