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BioLiP

PDB CCD ID: FTJ
Number of entries in BioLiP: 12
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:
SoftwareSMILES
OpenEye OEToolkits 2.0.6C[C@H](C(=O)O)Oc1ccc(cc1)Oc2cnc3cc(ccc3n2)Cl
CACTVS 3.385C[CH](Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1)C(O)=O
OpenEye OEToolkits 2.0.6CC(C(=O)O)Oc1ccc(cc1)Oc2cnc3cc(ccc3n2)Cl
ACDLabs 12.01OC(=O)C(Oc3ccc(Oc2nc1c(cc(cc1)Cl)nc2)cc3)C
CACTVS 3.385C[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, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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