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BioLiP

PDB CCD ID: FZP
Number of entries in BioLiP: 1
Chemical formula: C25 H24 F N7 O3
InChI: InChI=1S/C25H24FN7O3/c1-3-23(34)28-19-5-4-6-20(15-19)33(25(35)36-16-17-7-9-18(26)10-8-17)22-11-13-27-24(30-22)29-21-12-14-32(2)31-21/h4-15H,3,16H2,1-2H3,(H,28,34)(H,27,29,30,31)
InChIKey: RAWSYDZNFQZYFL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCC(=O)Nc1cccc(c1)N(c2ccnc(n2)Nc3ccn(n3)C)C(=O)OCc4ccc(cc4)F
CACTVS 3.385CCC(=O)Nc1cccc(c1)N(C(=O)OCc2ccc(F)cc2)c3ccnc(Nc4ccn(C)n4)n3
ACDLabs 12.01c1(ccn(n1)C)Nc4nc(N(C(=O)OCc2ccc(F)cc2)c3cccc(c3)NC(CC)=O)ccn4
Name:(4-fluorophenyl)methyl {2-[(1-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl}[3-(propanoylamino)phenyl]carbamate
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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