BioLiP

PDB

BioLiP

PDB CCD ID:

FTJ

Number of entries in BioLiP:

Chemical formula:

C17 H13 Cl N2 O4

InChI:

InChI=1S/C17H13ClN2O4/c1-10(17(21)22)23-12-3-5-13(6-4-12)24-16-9-19-15-8-11(18)2-7-14(15)20-16/h2-10H,1H3,(H,21,22)/t10-/m1/s1

InChIKey:

ABOOPXYCKNFDNJ-SNVBAGLBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	C[C@H](C(=O)O)Oc1ccc(cc1)Oc2cnc3cc(ccc3n2)Cl
CACTVS 3.385	C[CH](Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1)C(O)=O
OpenEye OEToolkits 2.0.6	CC(C(=O)O)Oc1ccc(cc1)Oc2cnc3cc(ccc3n2)Cl
ACDLabs 12.01	OC(=O)C(Oc3ccc(Oc2nc1c(cc(cc1)Cl)nc2)cc3)C
CACTVS 3.385	C[C@@H](Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1)C(O)=O

Name:

(2R)-2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoic acid

ZINC:

ZINC000001484896

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).