BioLiP

PDB

BioLiP

PDB CCD ID:

QVZ

Number of entries in BioLiP:

Chemical formula:

C21 H20 O5

InChI:

InChI=1S/C21H20O5/c1-21(2)16-6-4-3-5-14(16)15-8-7-12(10-17(15)21)9-13(11-18(22)23)19(24)20(25)26/h3-8,10,13H,9,11H2,1-2H3,(H,22,23)(H,25,26)/t13-/m0/s1

InChIKey:

VBQHCGIHMLAMOB-ZDUSSCGKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC1(C)c2ccccc2c3ccc(C[CH](CC(O)=O)C(=O)C(O)=O)cc13
OpenEye OEToolkits 2.0.7	CC1(c2ccccc2-c3c1cc(cc3)CC(CC(=O)O)C(=O)C(=O)O)C
CACTVS 3.385	CC1(C)c2ccccc2c3ccc(C[C@@H](CC(O)=O)C(=O)C(O)=O)cc13
OpenEye OEToolkits 2.0.7	CC1(c2ccccc2-c3c1cc(cc3)C[C@@H](CC(=O)O)C(=O)C(=O)O)C

Name:

3-((9,9-dimethyl-9H-fluoren-2-yl)methyl)-2-oxoglutarate;
(3~{S})-3-[(9,9-dimethylfluoren-2-yl)methyl]-2-oxidanylidene-pentanedioic 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).