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BioLiP

PDB CCD ID: HWV
Number of entries in BioLiP: 8
Chemical formula: C28 H30 F N3 O4
InChI: InChI=1S/C28H30FN3O4/c1-7-30-26(33)22-13-20-21(14-32(6)27(34)24(20)31-22)19-12-17(28(4,5)35)8-9-23(19)36-25-15(2)10-18(29)11-16(25)3/h8-14,31,35H,7H2,1-6H3,(H,30,33)
InChIKey: OEDSFMUSNZDJFD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCNC(=O)c1cc2c([nH]1)C(=O)N(C=C2c3cc(ccc3Oc4c(cc(cc4C)F)C)C(C)(C)O)C
ACDLabs 12.01N2(C)C=C(c1cc(C(NCC)=O)nc1C2=O)c3cc(C(C)(O)C)ccc3Oc4c(cc(F)cc4C)C
CACTVS 3.385CCNC(=O)c1[nH]c2C(=O)N(C)C=C(c3cc(ccc3Oc4c(C)cc(F)cc4C)C(C)(C)O)c2c1
Name:N-ethyl-4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
ChEMBL: CHEMBL4297454
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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