BioLiP

PDB

BioLiP

PDB CCD ID:

ND3

Number of entries in BioLiP:

Chemical formula:

C9 H14 O6

InChI:

InChI=1S/C9H14O6/c1-8(2)6(12)5(11)4(10)3-9(8,15)7(13)14/h4-5,10-11,15H,3H2,1-2H3,(H,13,14)/t4-,5+,9+/m1/s1

InChIKey:

FWOMLGVRVSLROK-YZNMAWMESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	CC1(C(=O)C(C(CC1(C(=O)O)O)O)O)C
ACDLabs 12.01	O=C1C(C(O)(C(=O)O)CC(O)C1O)(C)C
OpenEye OEToolkits 1.9.2	CC1(C(=O)[C@H]([C@@H](C[C@@]1(C(=O)O)O)O)O)C
CACTVS 3.385	CC1(C)C(=O)[CH](O)[CH](O)C[C]1(O)C(O)=O
CACTVS 3.385	CC1(C)C(=O)[C@@H](O)[C@H](O)C[C@]1(O)C(O)=O

Name:

2,2-dimethyl-3-dehydroquinic acid

ZINC:

ZINC000230505609

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).