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BioLiP

PDB CCD ID: DFN
Number of entries in BioLiP: 2
Chemical formula: C22 H20 F N3 O4
InChI: InChI=1S/C22H20FN3O4/c1-26-10-17(16-8-13(23)5-6-18(16)26)20-19(21(29)25-22(20)30)12-3-2-4-14(7-12)24-9-15(28)11-27/h2-8,10,15,24,27-28H,9,11H2,1H3,(H,25,29,30)/t15-/m0/s1
InChIKey: RPGZQOOZHIEPJW-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cn1cc(c2c1ccc(c2)F)C3=C(C(=O)NC3=O)c4cccc(c4)NCC(CO)O
CACTVS 3.341Cn1cc(c2cc(F)ccc12)C3=C(C(=O)NC3=O)c4cccc(NC[CH](O)CO)c4
OpenEye OEToolkits 1.5.0Cn1cc(c2c1ccc(c2)F)C3=C(C(=O)NC3=O)c4cccc(c4)NC[C@@H](CO)O
ACDLabs 10.04O=C4C(c1cccc(NCC(O)CO)c1)=C(c3c2cc(F)ccc2n(c3)C)C(=O)N4
CACTVS 3.341Cn1cc(c2cc(F)ccc12)C3=C(C(=O)NC3=O)c4cccc(NC[C@H](O)CO)c4
Name:3-[3-(2,3-DIHYDROXY-PROPYLAMINO)-PHENYL]-4-(5-FLUORO-1-METHYL-1H-INDOL-3-YL)-PYRROLE-2,5-DIONE
DrugBank: DB01772
ZINC: ZINC000005932684
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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