BioLiP

PDB

BioLiP

PDB CCD ID:

XIA

Number of entries in BioLiP:

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:

Software	SMILES
CACTVS 3.385	CC(C)=CCC[C]1(C)Oc2ccc(cc2C[CH]1O)C(O)=O
OpenEye OEToolkits 2.0.6	CC(=CCC[C@@]1([C@H](Cc2cc(ccc2O1)C(=O)O)O)C)C
OpenEye OEToolkits 2.0.6	CC(=CCCC1(C(Cc2cc(ccc2O1)C(=O)O)O)C)C
CACTVS 3.385	CC(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, Lydia 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).