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BioLiP

PDB CCD ID: FBL
Number of entries in BioLiP: 1
Chemical formula: C21 H23 Cl2 N5 O2
InChI: InChI=1S/C21H23Cl2N5O2/c1-28(2)12-16(29)13-30-17-6-4-15(5-7-17)25-21-24-10-9-20(27-21)26-19-11-14(22)3-8-18(19)23/h3-11,16,29H,12-13H2,1-2H3,(H2,24,25,26,27)/t16-/m0/s1
InChIKey: GNLAGGCSJGJECE-INIZCTEOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN(C)CC(COc1ccc(cc1)Nc2nccc(n2)Nc3cc(ccc3Cl)Cl)O
CACTVS 3.341CN(C)C[C@H](O)COc1ccc(Nc2nccc(Nc3cc(Cl)ccc3Cl)n2)cc1
ACDLabs 10.04Clc1cc(c(Cl)cc1)Nc2nc(ncc2)Nc3ccc(OCC(O)CN(C)C)cc3
OpenEye OEToolkits 1.5.0CN(C)C[C@@H](COc1ccc(cc1)Nc2nccc(n2)Nc3cc(ccc3Cl)Cl)O
CACTVS 3.341CN(C)C[CH](O)COc1ccc(Nc2nccc(Nc3cc(Cl)ccc3Cl)n2)cc1
Name:(2S)-1-[4-({4-[(2,5-DICHLOROPHENYL)AMINO]PYRIMIDIN-2-YL}AMINO)PHENOXY]-3-(DIMETHYLAMINO)PROPAN-2-OL
DrugBank: DB07755
ZINC: ZINC000003581441
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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