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BioLiP

PDB CCD ID: DRF
Number of entries in BioLiP: 1
Chemical formula: C25 H25 N O5
InChI: InChI=1S/C25H25NO5/c1-2-29-24(25(27)28)17-18-11-13-19(14-12-18)30-16-15-26-20-7-3-5-9-22(20)31-23-10-6-4-8-21(23)26/h3-14,24H,2,15-17H2,1H3,(H,27,28)/t24-/m0/s1
InChIKey: WMUIIGVAWPWQAW-DEOSSOPVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCO[C@@H](Cc1ccc(cc1)OCCN2c3ccccc3Oc4c2cccc4)C(=O)O
OpenEye OEToolkits 1.5.0CCOC(Cc1ccc(cc1)OCCN2c3ccccc3Oc4c2cccc4)C(=O)O
CACTVS 3.341CCO[CH](Cc1ccc(OCCN2c3ccccc3Oc4ccccc24)cc1)C(O)=O
ACDLabs 10.04O=C(O)C(OCC)Cc4ccc(OCCN1c3c(Oc2c1cccc2)cccc3)cc4
CACTVS 3.341CCO[C@@H](Cc1ccc(OCCN2c3ccccc3Oc4ccccc24)cc1)C(O)=O
Name:(2S)-2-ETHOXY-3-{4-[2-(10H-PHENOXAZIN-10-YL)ETHOXY]PHENYL}PROPANOIC ACID;
RAGAGLITAZAR
ChEMBL: CHEMBL24038
DrugBank: DB07675
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).
  • 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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