BioLiP

PDB

BioLiP

PDB CCD ID:

9PY

Number of entries in BioLiP:

Chemical formula:

C8 H12 O6

InChI:

InChI=1S/C8H12O6/c1-3-5(10)6(11)4(9)2-8(3,14)7(12)13/h3-4,6,9,11,14H,2H2,1H3,(H,12,13)/t3-,4+,6-,8+/m0/s1

InChIKey:

YHBCRPWBCJOXAZ-MIZGGHSWSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C1C(C(O)(C(=O)O)CC(O)C1O)C
CACTVS 3.385	C[CH]1C(=O)[CH](O)[CH](O)C[C]1(O)C(O)=O
CACTVS 3.385	C[C@H]1C(=O)[C@@H](O)[C@H](O)C[C@]1(O)C(O)=O
OpenEye OEToolkits 1.9.2	CC1C(=O)C(C(CC1(C(=O)O)O)O)O
OpenEye OEToolkits 1.9.2	C[C@H]1C(=O)[C@H]([C@@H](C[C@@]1(C(=O)O)O)O)O

Name:

(2R)-2-METHYL-3-DEHYDROQUINIC ACID

ZINC:

ZINC000213028285

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).