BioLiP

PDB

BioLiP

PDB CCD ID:

DHK

Number of entries in BioLiP:

Chemical formula:

C7 H10 O5

InChI:

InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,3,5-6,8-10H,2H2,(H,11,12)/t3-,5-,6-/m1/s1

InChIKey:

YVYKOQWMJZXRRM-UYFOZJQFSA-N

SMILES:

Software	SMILES
CACTVS 3.341	O[C@@H]1C[C@@H](C=C(O)[C@H]1O)C(O)=O
CACTVS 3.341	O[CH]1C[CH](C=C(O)[CH]1O)C(O)=O
OpenEye OEToolkits 1.5.0	C1[C@@H](C=C([C@H]([C@@H]1O)O)O)C(=O)O
OpenEye OEToolkits 1.5.0	C1C(C=C(C(C1O)O)O)C(=O)O
ACDLabs 10.04	O=C(O)C1C=C(O)C(O)C(O)C1

Name:

3-DEHYDROSHIKIMATE

ZINC:

ZINC000103539000

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).