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BioLiP

PDB CCD ID: LJF
Number of entries in BioLiP: 1
Chemical formula: C29 H21 F N6 O2
InChI: InChI=1S/C29H21FN6O2/c1-31-29-33-18-24(30)26(36-29)23-11-7-17-32-28(23)38-21-15-13-20(14-16-21)35-27(37)22-10-5-6-12-25(22)34-19-8-3-2-4-9-19/h2-18,34H,1H2,(H,35,37)
InChIKey: VGOJUQQDRYARLG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Fc1cnc(N=C)nc1c2cccnc2Oc3ccc(NC(=O)c4ccccc4Nc5ccccc5)cc3
OpenEye OEToolkits 1.7.0C=Nc1ncc(c(n1)c2cccnc2Oc3ccc(cc3)NC(=O)c4ccccc4Nc5ccccc5)F
ACDLabs 12.01O=C(c2ccccc2Nc1ccccc1)Nc5ccc(Oc4ncccc4c3nc(/N=C)ncc3F)cc5
Name:N-[4-({3-[5-fluoro-2-(methylideneamino)pyrimidin-4-yl]pyridin-2-yl}oxy)phenyl]-2-(phenylamino)benzamide
ZINC: ZINC000058660785
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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