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BioLiP

PDB CCD ID: AZ5
Number of entries in BioLiP: 2
Chemical formula: C14 H14 Cl F N8
InChI: InChI=1S/C14H14ClFN8/c1-7-3-11(24-23-7)21-13-10(15)6-19-14(22-13)20-8(2)12-17-4-9(16)5-18-12/h3-6,8H,1-2H3,(H3,19,20,21,22,23,24)/t8-/m0/s1
InChIKey: PDOQBOJDRPLBQU-QMMMGPOBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.6.1Cc1cc([nH]n1)Nc2c(cnc(n2)N[C@@H](C)c3ncc(cn3)F)Cl
CACTVS 3.352C[C@H](Nc1ncc(Cl)c(Nc2[nH]nc(C)c2)n1)c3ncc(F)cn3
ACDLabs 10.04Fc1cnc(nc1)C(Nc3nc(Nc2cc(nn2)C)c(Cl)cn3)C
OpenEye OEToolkits 1.6.1Cc1cc([nH]n1)Nc2c(cnc(n2)NC(C)c3ncc(cn3)F)Cl
CACTVS 3.352C[CH](Nc1ncc(Cl)c(Nc2[nH]nc(C)c2)n1)c3ncc(F)cn3
Name:5-CHLORO-N2-[(1S)-1-(5-FLUOROPYRIMIDIN-2-YL)ETHYL]-N4-(5-METHYL-1H-PYRAZOL-3-YL)PYRIMIDINE-2,4-DIAMINE
ChEMBL: CHEMBL1231124
DrugBank: DB12588
ZINC: ZINC000058631551
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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