BioLiP

PDB

BioLiP

PDB CCD ID:

A1L6P

Number of entries in BioLiP:

Chemical formula:

C22 H40 O5

InChI:

InChI=1S/C22H40O5/c1-7-8-9-10-18(23)25-15-16(2)19(24)22(6)12-11-17(26-22)21(5)14-13-20(3,4)27-21/h16-17,19,24H,7-15H2,1-6H3/t16-,17+,19+,21+,22+/m1/s1

InChIKey:

WEWKCWFBYOEHQB-ZUCBFVJTSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCCCCC(=O)OC[C@H](C)[C@H]([C@@]1(CC[C@@H](O1)[C@@]2(CCC(O2)(C)C)C)C)O
OpenEye OEToolkits 2.0.7	CCCCCC(=O)OCC(C)C(C1(CCC(O1)C2(CCC(O2)(C)C)C)C)O
CACTVS 3.385	CCCCCC(=O)OC[CH](C)[CH](O)[C]1(C)CC[CH](O1)[C]2(C)CCC(C)(C)O2
CACTVS 3.385	CCCCCC(=O)OC[C@H](C)[C@@H](O)[C@]1(C)CC[C@@H](O1)[C@]2(C)CCC(C)(C)O2

Name:

[(2~{S},3~{R})-2-methyl-3-[(2~{S},5~{R})-2-methyl-5-[(2~{S})-2,5,5-trimethyloxolan-2-yl]oxolan-2-yl]-3-oxidanyl-propyl] hexanoate

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).