BioLiP

PDB

BioLiP

PDB CCD ID:

A1D9Z

Number of entries in BioLiP:

Chemical formula:

C22 H34 O6

InChI:

InChI=1S/C22H34O6/c1-5-6-17-20(26)13-22(27)28-21(17)12-19(25)15(3)7-8-18(24)16(4)11-14(2)9-10-23/h7,9,13,16-18,21,23-24,26H,5-6,8,10-12H2,1-4H3/b14-9+,15-7+/t16-,17-,18-,21+/m0/s1

InChIKey:

UCBTXUVTSVSRBB-MHZDCPSDSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCC[C@@H]1[C@@H](CC(=O)/C(C)=C/C[C@H](O)[C@@H](C)C/C(C)=C/CO)OC(=O)C=C1O
OpenEye OEToolkits 2.0.7	CCCC1C(OC(=O)C=C1O)CC(=O)C(=CCC(C(C)CC(=CCO)C)O)C
CACTVS 3.385	CCC[CH]1[CH](CC(=O)C(C)=CC[CH](O)[CH](C)CC(C)=CCO)OC(=O)C=C1O
OpenEye OEToolkits 2.0.7	CCC[C@@H]1[C@H](OC(=O)C=C1O)CC(=O)/C(=C/C[C@@H]([C@@H](C)C/C(=C/CO)/C)O)/C

Name:

(2~{R},3~{R})-4-oxidanyl-3-propyl-2-[(3~{E},6~{S},7~{S},9~{E})-3,7,9-trimethyl-6,11-bis(oxidanyl)-2-oxidanylidene-undeca-3,9-dienyl]-2,3-dihydropyran-6-one

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).