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BioLiP

PDB CCD ID: 533
Number of entries in BioLiP: 1
Chemical formula: C18 H16 F2 N8 O2
InChI: InChI=1S/C18H16F2N8O2/c1-10(8-28-23-9-22-26-28)24-18-21-7-11-5-15(17(29)27(2)16(11)25-18)30-14-4-3-12(19)6-13(14)20/h3-7,9-10H,8H2,1-2H3,(H,21,24,25)/t10-/m1/s1
InChIKey: WIGNNIARPGHXFO-SNVBAGLBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@H](Cn1ncnn1)Nc2ncc3c(n2)N(C(=O)C(=C3)Oc4ccc(cc4F)F)C
OpenEye OEToolkits 1.5.0CC(Cn1ncnn1)Nc2ncc3c(n2)N(C(=O)C(=C3)Oc4ccc(cc4F)F)C
CACTVS 3.341C[C@H](Cn1ncnn1)Nc2ncc3C=C(Oc4ccc(F)cc4F)C(=O)N(C)c3n2
CACTVS 3.341C[CH](Cn1ncnn1)Nc2ncc3C=C(Oc4ccc(F)cc4F)C(=O)N(C)c3n2
ACDLabs 10.04Fc4ccc(OC=2C(=O)N(c1nc(ncc1C=2)NC(Cn3ncnn3)C)C)c(F)c4
Name:6-(2,4-difluorophenoxy)-8-methyl-2-{[(1R)-1-methyl-2-(2H-tetrazol-2-yl)ethyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one
ChEMBL: CHEMBL1230351
ZINC: ZINC000058638683
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)(download the PDF file).
  • 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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