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BioLiP

PDB CCD ID: FAP
Number of entries in BioLiP: 1
Chemical formula: C21 H23 F2 N5 O2
InChI: InChI=1S/C21H23F2N5O2/c1-28(2)11-15(29)12-30-16-8-6-14(7-9-16)26-19-10-20(25-13-24-19)27-21-17(22)4-3-5-18(21)23/h3-10,13,15,29H,11-12H2,1-2H3,(H2,24,25,26,27)/t15-/m0/s1
InChIKey: ZVSBKYYVBCKDBO-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN(C)C[C@@H](COc1ccc(cc1)Nc2cc(ncn2)Nc3c(cccc3F)F)O
CACTVS 3.341CN(C)C[C@H](O)COc1ccc(Nc2cc(Nc3c(F)cccc3F)ncn2)cc1
CACTVS 3.341CN(C)C[CH](O)COc1ccc(Nc2cc(Nc3c(F)cccc3F)ncn2)cc1
OpenEye OEToolkits 1.5.0CN(C)CC(COc1ccc(cc1)Nc2cc(ncn2)Nc3c(cccc3F)F)O
ACDLabs 10.04Fc1cccc(F)c1Nc3ncnc(Nc2ccc(OCC(O)CN(C)C)cc2)c3
Name:(2S)-1-[4-({6-[(2,6-DIFLUOROPHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)PHENOXY]-3-(DIMETHYLAMINO)PROPAN-2-OL
DrugBank: DB07751
ZINC: ZINC000003581447
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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