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BioLiP

PDB CCD ID: LWX
Number of entries in BioLiP: 4
Chemical formula: C30 H33 Br N6 O2
InChI: InChI=1S/C30H33BrN6O2/c1-20-16-22(9-10-27(20)36-13-11-35(2)12-14-36)33-30-32-18-21-17-25(24-7-3-4-8-26(24)31)29(38)37(28(21)34-30)19-23-6-5-15-39-23/h3-4,7-10,16-18,23H,5-6,11-15,19H2,1-2H3,(H,32,33,34)/t23-/m0/s1
InChIKey: MMGYUMBPTKHMTO-QHCPKHFHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(ccc1N2CCN(CC2)C)Nc3ncc4c(n3)N(C(=O)C(=C4)c5ccccc5Br)C[C@@H]6CCCO6
CACTVS 3.385CN1CCN(CC1)c2ccc(Nc3ncc4C=C(C(=O)N(C[CH]5CCCO5)c4n3)c6ccccc6Br)cc2C
OpenEye OEToolkits 2.0.7Cc1cc(ccc1N2CCN(CC2)C)Nc3ncc4c(n3)N(C(=O)C(=C4)c5ccccc5Br)CC6CCCO6
CACTVS 3.385CN1CCN(CC1)c2ccc(Nc3ncc4C=C(C(=O)N(C[C@@H]5CCCO5)c4n3)c6ccccc6Br)cc2C
Name:6-(2-bromophenyl)-2-[[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]amino]-8-[[(2S)-oxolan-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one
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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