BioLiP

PDB

BioLiP

PDB CCD ID:

K0O

Number of entries in BioLiP:

Chemical formula:

C15 H22 O4

InChI:

InChI=1S/C15H22O4/c1-9(2)10-3-5-14-7-12(19-8-14)15(18,13(16)17)6-4-11(10)14/h11-12,18H,3-8H2,1-2H3,(H,16,17)/t11-,12+,14+,15+/m0/s1

InChIKey:

IOYVXXQKVQKQIG-CTHBEMJXSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(=C1CC[C@@]23[C@H]1CC[C@@]([C@@H](C2)OC3)(C(=O)O)O)C
OpenEye OEToolkits 2.0.7	CC(=C1CCC23C1CCC(C(C2)OC3)(C(=O)O)O)C
CACTVS 3.385	CC(C)=C1CC[C]23CO[CH](C2)[C](O)(CC[CH]13)C(O)=O
CACTVS 3.385	CC(C)=C1CC[C@]23CO[C@H](C2)[C@](O)(CC[C@@H]13)C(O)=O

Name:

Aspterric Acid;
(1~{S},5~{S},8~{R},9~{R})-8-oxidanyl-4-propan-2-ylidene-10-oxatricyclo[7.2.1.0^{1,5}]dodecane-8-carboxylic acid

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).