BioLiP

PDB

BioLiP

PDB CCD ID:

K6H

Number of entries in BioLiP:

Chemical formula:

C6 H5 Cl O4

InChI:

InChI=1S/C6H5ClO4/c7-5(6(9)10)3-1-2-4(8)11-3/h1-3,5H,(H,9,10)/t3-,5+/m1/s1

InChIKey:

KGCZGOVWTWDEQD-WUJLRWPWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	C1=CC(=O)O[C@H]1[C@@H](C(=O)O)Cl
CACTVS 3.385	OC(=O)[C@@H](Cl)[C@@H]1OC(=O)C=C1
OpenEye OEToolkits 1.9.2	C1=CC(=O)OC1C(C(=O)O)Cl
ACDLabs 12.01	O=C1OC(C=C1)C(Cl)C(=O)O
CACTVS 3.385	OC(=O)[CH](Cl)[CH]1OC(=O)C=C1

Name:

(2S)-2-chloranyl-2-[(2R)-5-oxidanylidene-2H-furan-2-yl]ethanoic acid;
5-CHLOROMUCONOLACTONE

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).