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BioLiP

PDB CCD ID: IZG
Number of entries in BioLiP: 1
Chemical formula: C17 H15 F2 I N4 O4
InChI: InChI=1S/C17H15F2IN4O4/c1-23-15-12(16(27)24(7-21-15)5-9(26)6-25)14(13(19)17(23)28)22-11-3-2-8(20)4-10(11)18/h2-4,7,9,22,25-26H,5-6H2,1H3/t9-/m1/s1
InChIKey: RCLQNICOARASSR-SECBINFHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CN1C(=O)C(=C(Nc2ccc(I)cc2F)C3=C1N=CN(C[CH](O)CO)C3=O)F
CACTVS 3.370CN1C(=O)C(=C(Nc2ccc(I)cc2F)C3=C1N=CN(C[C@@H](O)CO)C3=O)F
ACDLabs 12.01Ic1ccc(c(F)c1)NC2=C(F)C(=O)N(C=3N=CN(C(=O)C2=3)CC(O)CO)C
OpenEye OEToolkits 1.7.0CN1C2=C(C(=C(C1=O)F)Nc3ccc(cc3F)I)C(=O)N(C=N2)C[C@H](CO)O
OpenEye OEToolkits 1.7.0CN1C2=C(C(=C(C1=O)F)Nc3ccc(cc3F)I)C(=O)N(C=N2)CC(CO)O
Name:3-[(2R)-2,3-dihydroxypropyl]-6-fluoro-5-[(2-fluoro-4-iodophenyl)amino]-8-methylpyrido[2,3-d]pyrimidine-4,7(3H,8H)-dione
ChEMBL: CHEMBL1615025
DrugBank: DB12241
ZINC: ZINC000043196550
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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