BioLiP

PDB

BioLiP

PDB CCD ID:

ORE

Number of entries in BioLiP:

Chemical formula:

C21 H10 F2 O7

InChI:

InChI=1S/C21H10F2O7/c22-13-4-11-17(6-15(13)24)30-18-7-16(25)14(23)5-12(18)19(11)9-2-1-8(20(26)27)3-10(9)21(28)29/h1-7,24H,(H,26,27)(H,28,29)

InChIKey:

BRJCLSQFZSHLRL-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(c(cc1C(=O)O)C(=O)O)C2=C3C=C(C(=O)C=C3Oc4c2cc(c(c4)O)F)F
ACDLabs 10.04	O=C(O)c4ccc(C=1c3c(OC=2C=1C=C(F)C(=O)C=2)cc(O)c(F)c3)c(C(=O)O)c4
CACTVS 3.341	OC(=O)c1ccc(c(c1)C(O)=O)C2=C3C=C(F)C(=O)C=C3Oc4cc(O)c(F)cc24

Name:

4-(2,7-DIFLUORO-6-HYDROXY-3-OXO-3H-XANTHEN-9-YL)ISOPHTHALIC ACID;
OREGON GREEN 488 CARBOXYLATE

DrugBank:

DB04750

ZINC:

ZINC000012504493

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).