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BioLiP

PDB CCD ID: GX3
Number of entries in BioLiP: 1
Chemical formula: C26 H30 Cl2 N6 O4
InChI: InChI=1S/C26H30Cl2N6O4/c1-5-20(35)33-11-9-32(10-12-33)7-6-8-34-24-16(15-30-26(29-2)31-24)13-17(25(34)36)21-22(27)18(37-3)14-19(38-4)23(21)28/h5,13-15H,1,6-12H2,2-4H3,(H,29,30,31)
InChIKey: PUIXMSRTTHLNKI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CNc1ncc2c(n1)N(C(=O)C(=C2)c3c(c(cc(c3Cl)OC)OC)Cl)CCCN4CCN(CC4)C(=O)C=C
CACTVS 3.385CNc1ncc2C=C(C(=O)N(CCCN3CCN(CC3)C(=O)C=C)c2n1)c4c(Cl)c(OC)cc(OC)c4Cl
Name:6-[2,6-bis(chloranyl)-3,5-dimethoxy-phenyl]-2-(methylamino)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one;
PRN1371
ChEMBL: CHEMBL4068509
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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