BioLiP

PDB

BioLiP

PDB CCD ID:

28K

Number of entries in BioLiP:

Chemical formula:

C7 H10 O4

InChI:

InChI=1S/C7H10O4/c1-5(8)7(4-11-7)3-2-6(9)10/h2-3,5,8H,4H2,1H3,(H,9,10)/b3-2+/t5?,7-/m0/s1

InChIKey:

CNIDXLQTSZGEDS-CKNBPPIJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CC(C1(CO1)C=CC(=O)O)O
OpenEye OEToolkits 1.7.6	C[C@@H]([C@@]1(CO1)/C=C/C(=O)O)O
CACTVS 3.385	C[CH](O)[C]1(CO1)C=CC(O)=O
CACTVS 3.385	C[C@@H](O)[C@@]1(CO1)/C=C/C(O)=O
ACDLabs 12.01	O=C(O)\C=C\C1(OC1)C(O)C

Name:

(2E)-3-{(2S)-2-[(1R)-1-hydroxyethyl]oxiran-2-yl}prop-2-enoic 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).