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BioLiP

PDB CCD ID: L8M
Number of entries in BioLiP: 1
Chemical formula: C20 H26 F N7
InChI: InChI=1S/C20H26FN7/c1-12-11-22-8-9-28(12)19-24-17-13(6-5-7-14(17)21)18(25-19)23-16-10-15(26-27-16)20(2,3)4/h5-7,10,12,22H,8-9,11H2,1-4H3,(H2,23,24,25,26,27)/t12-/m1/s1
InChIKey: DXXCCODWEPMLLB-GFCCVEGCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH]1CNCCN1c2nc(Nc3cc([nH]n3)C(C)(C)C)c4cccc(F)c4n2
ACDLabs 12.01c34c(c(Nc1cc(C(C)(C)C)nn1)nc(N2C(C)CNCC2)n3)cccc4F
CACTVS 3.385C[C@@H]1CNCCN1c2nc(Nc3cc([nH]n3)C(C)(C)C)c4cccc(F)c4n2
OpenEye OEToolkits 2.0.7C[C@@H]1CNCCN1c2nc3c(cccc3F)c(n2)Nc4cc([nH]n4)C(C)(C)C
OpenEye OEToolkits 2.0.7CC1CNCCN1c2nc3c(cccc3F)c(n2)Nc4cc([nH]n4)C(C)(C)C
Name:N-(5-tert-butyl-1H-pyrazol-3-yl)-8-fluoro-2-[(2R)-2-methylpiperazin-1-yl]quinazolin-4-amine
ChEMBL: CHEMBL5193085
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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