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BioLiP

PDB CCD ID: WPB
Number of entries in BioLiP: 1
Chemical formula: C22 H20 F N5 O2
InChI: InChI=1S/C22H20FN5O2/c1-12-8-15(27-22(30)19(29)13-4-3-5-14(23)9-13)6-7-16(12)17-10-28(2)21-18(17)20(24)25-11-26-21/h3-11,19,29H,1-2H3,(H,27,30)(H2,24,25,26)/t19-/m1/s1
InChIKey: HLLGQFADOTVZQN-LJQANCHMSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Fc1cccc(c1)C(O)C(=O)Nc1ccc(c2cn(C)c3ncnc(N)c32)c(C)c1
OpenEye OEToolkits 2.0.7Cc1cc(ccc1c2cn(c3c2c(ncn3)N)C)NC(=O)[C@@H](c4cccc(c4)F)O
OpenEye OEToolkits 2.0.7Cc1cc(ccc1c2cn(c3c2c(ncn3)N)C)NC(=O)C(c4cccc(c4)F)O
CACTVS 3.385Cn1cc(c2ccc(NC(=O)[CH](O)c3cccc(F)c3)cc2C)c4c(N)ncnc14
CACTVS 3.385Cn1cc(c2ccc(NC(=O)[C@H](O)c3cccc(F)c3)cc2C)c4c(N)ncnc14
Name:(2R)-N-[(4M)-4-(4-amino-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-2-(3-fluorophenyl)-2-hydroxyacetamide
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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