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BioLiP

PDB CCD ID: BWP
Number of entries in BioLiP: 1
Chemical formula: C21 H24 Br N5 O2
InChI: InChI=1S/C21H24BrN5O2/c1-27(2)13-17(28)14-29-18-10-8-16(9-11-18)25-21-23-12-19(22)20(26-21)24-15-6-4-3-5-7-15/h3-12,17,28H,13-14H2,1-2H3,(H2,23,24,25,26)/t17-/m0/s1
InChIKey: MEIJADBULOETOV-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CN(C)C[C@H](O)COc1ccc(Nc2ncc(Br)c(Nc3ccccc3)n2)cc1
ACDLabs 10.04Brc1cnc(nc1Nc2ccccc2)Nc3ccc(OCC(O)CN(C)C)cc3
OpenEye OEToolkits 1.5.0CN(C)CC(COc1ccc(cc1)Nc2ncc(c(n2)Nc3ccccc3)Br)O
OpenEye OEToolkits 1.5.0CN(C)C[C@@H](COc1ccc(cc1)Nc2ncc(c(n2)Nc3ccccc3)Br)O
CACTVS 3.341CN(C)C[CH](O)COc1ccc(Nc2ncc(Br)c(Nc3ccccc3)n2)cc1
Name:(2S)-1-{4-[(4-ANILINO-5-BROMOPYRIMIDIN-2-YL)AMINO]PHENOXY}-3-(DIMETHYLAMINO)PROPAN-2-OL
DrugBank: DB07501
ZINC: ZINC000003581433
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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