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BioLiP

PDB CCD ID: 573
Number of entries in BioLiP: 5
Chemical formula: C17 H14 F2 I N3 O4
InChI: InChI=1S/C17H14F2IN3O4/c1-8(24)7-26-23-17(25)16-14(10-5-21-6-12(19)15(10)27-16)22-13-3-2-9(20)4-11(13)18/h2-6,8,22,24H,7H2,1H3,(H,23,25)/t8-/m0/s1
InChIKey: ZEZHPEIEEFTILY-QMMMGPOBSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Ic1ccc(c(F)c1)Nc2c3c(oc2C(=O)NOCC(O)C)c(F)cnc3
OpenEye OEToolkits 1.7.6CC(CONC(=O)c1c(c2cncc(c2o1)F)Nc3ccc(cc3F)I)O
CACTVS 3.385C[CH](O)CONC(=O)c1oc2c(F)cncc2c1Nc3ccc(I)cc3F
OpenEye OEToolkits 1.7.6C[C@@H](CONC(=O)c1c(c2cncc(c2o1)F)Nc3ccc(cc3F)I)O
CACTVS 3.385C[C@H](O)CONC(=O)c1oc2c(F)cncc2c1Nc3ccc(I)cc3F
Name:7-fluoro-3-[(2-fluoro-4-iodophenyl)amino]-N-{[(2S)-2-hydroxypropyl]oxy}furo[3,2-c]pyridine-2-carboxamide
ChEMBL: CHEMBL2087078
ZINC: ZINC000043207624
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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