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BioLiP

PDB CCD ID: MFQ
Number of entries in BioLiP: 1
Chemical formula: C24 H27 Br N6 O2
InChI: InChI=1S/C24H27BrN6O2/c1-17-4-9-22(21(25)12-17)31(11-10-26)24-13-23(27-16-28-24)29-18-5-7-20(8-6-18)33-15-19(32)14-30(2)3/h4-9,12-13,16,19,32H,11,14-15H2,1-3H3,(H,27,28,29)/t19-/m0/s1
InChIKey: UUISESFNPSRBFN-IBGZPJMESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1ccc(c(c1)Br)N(CC#N)c2cc(ncn2)Nc3ccc(cc3)OC[C@H](CN(C)C)O
CACTVS 3.341CN(C)C[C@H](O)COc1ccc(Nc2cc(ncn2)N(CC#N)c3ccc(C)cc3Br)cc1
OpenEye OEToolkits 1.5.0Cc1ccc(c(c1)Br)N(CC#N)c2cc(ncn2)Nc3ccc(cc3)OCC(CN(C)C)O
CACTVS 3.341CN(C)C[CH](O)COc1ccc(Nc2cc(ncn2)N(CC#N)c3ccc(C)cc3Br)cc1
ACDLabs 10.04Brc1cc(ccc1N(c3ncnc(Nc2ccc(OCC(O)CN(C)C)cc2)c3)CC#N)C
Name:((2-BROMO-4-METHYLPHENYL){6-[(4-{[(2S)-3-(DIMETHYLAMINO)-2-HYDROXYPROPYL]OXY}PHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)ACETONITRILE
ZINC: ZINC000003581437
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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