BioLiP

PDB

BioLiP

PDB CCD ID:

TQO

Number of entries in BioLiP:

Chemical formula:

C20 H28 O4

InChI:

InChI=1S/C20H28O4/c1-19(2)13-23-20(24-14-19)9-8-16(11-18(21)22)17(12-20)10-15-6-4-3-5-7-15/h3-7,16-17H,8-14H2,1-2H3,(H,21,22)/t16-,17+/m0/s1

InChIKey:

ZWXRAJFDAGPZAI-DLBZAZTESA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC1(C)COC2(CC[C@@H](CC(O)=O)[C@H](Cc3ccccc3)C2)OC1
OpenEye OEToolkits 2.0.7	CC1(COC2(CC[C@H]([C@@H](C2)Cc3ccccc3)CC(=O)O)OC1)C
ACDLabs 12.01	O=C(O)CC1CCC2(CC1Cc1ccccc1)OCC(C)(C)CO2
CACTVS 3.385	CC1(C)COC2(CC[CH](CC(O)=O)[CH](Cc3ccccc3)C2)OC1
OpenEye OEToolkits 2.0.7	CC1(COC2(CCC(C(C2)Cc3ccccc3)CC(=O)O)OC1)C

Name:

[(8R,9S)-8-benzyl-3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl]acetic 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).