BioLiP

PDB

BioLiP

PDB CCD ID:

7XZ

Number of entries in BioLiP:

Chemical formula:

C18 H19 N O8

InChI:

InChI=1S/C18H19NO8/c1-10-12-4-3-11(26-2)7-14(12)27-18(25)13(10)5-6-15(20)19(8-16(21)22)9-17(23)24/h3-4,7H,5-6,8-9H2,1-2H3,(H,21,22)(H,23,24)

InChIKey:

RMQTZPUNTDZXLX-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc2C(=C(CCC(=O)N(CC(O)=O)CC(O)=O)C(=O)Oc2c1)C
OpenEye OEToolkits 2.0.7	CC1=C(C(=O)Oc2c1ccc(c2)OC)CCC(=O)N(CC(=O)O)CC(=O)O

Name:

2-[2-hydroxy-2-oxoethyl-[3-(7-methoxy-4-methyl-2-oxidanylidene-chromen-3-yl)propanoyl]amino]ethanoic acid;
ZINC2104681

ZINC:

ZINC000002104681

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).