BioLiP

PDB

BioLiP

PDB CCD ID:

A1AWF

Number of entries in BioLiP:

Chemical formula:

C20 H36 O5

InChI:

InChI=1S/C20H36O5/c1-7-17(22)12(2)8-9-18(23)13(3)10-14(4)19(24)16(6)20(25)15(5)11-21/h11-17,19,22,24H,7-10H2,1-6H3/t12-,13-,14+,15+,16-,17-,19+/m1/s1

InChIKey:

LWRZYDNPGZEYIZ-AEUCKGDRSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC[CH](O)[CH](C)CCC(=O)[CH](C)C[CH](C)[CH](O)[CH](C)C(=O)[CH](C)C=O
OpenEye OEToolkits 2.0.7	CCC(C(C)CCC(=O)C(C)CC(C)C(C(C)C(=O)C(C)C=O)O)O
ACDLabs 12.01	CC(CC(C)C(=O)CCC(C)C(O)CC)C(O)C(C)C(=O)C(C)C=O
OpenEye OEToolkits 2.0.7	CC[C@H]([C@H](C)CCC(=O)[C@H](C)C[C@H](C)[C@@H]([C@@H](C)C(=O)[C@@H](C)C=O)O)O
CACTVS 3.385	CC[C@@H](O)[C@H](C)CCC(=O)[C@H](C)C[C@H](C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)C=O

Name:

(2S,4R,5S,6S,8R,12R,13R)-5,13-dihydroxy-2,4,6,8,12-pentamethyl-3,9-dioxopentadecanal

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).