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BioLiP

PDB CCD ID: BPD
Number of entries in BioLiP: 1
Chemical formula: C21 H12 F3 N O5
InChI: InChI=1S/C21H12F3NO5/c22-21(23,24)11-4-1-5-12(10-11)25-15-8-2-6-13(19(26)27)17(15)30-18-14(20(28)29)7-3-9-16(18)25/h1-10H,(H,26,27)(H,28,29)
InChIKey: NQOOJFXBGLOGTC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(cc(c1)N2c3cccc(c3Oc4c2cccc4C(=O)O)C(=O)O)C(F)(F)F
ACDLabs 10.04FC(F)(F)c4cc(N1c3c(Oc2c1cccc2C(=O)O)c(ccc3)C(=O)O)ccc4
CACTVS 3.341OC(=O)c1cccc2N(c3cccc(c3)C(F)(F)F)c4cccc(C(O)=O)c4Oc12
Name:N-(M-TRIFLUOROMETHYLPHENYL) PHENOXAZINE-4,6-DICARBOXYLIC ACID
DrugBank: DB02698
ZINC: ZINC000003873792
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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