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BioLiP

PDB CCD ID: 40L
Number of entries in BioLiP: 1
Chemical formula: C22 H18 F N7 O
InChI: InChI=1S/C22H18FN7O/c1-2-15(28-20-18-19(25-11-24-18)26-12-27-20)21-29-16-10-6-9-14(23)17(16)22(31)30(21)13-7-4-3-5-8-13/h3-12,15H,2H2,1H3,(H2,24,25,26,27,28)/t15-/m0/s1
InChIKey: IFSDAJWBUCMOAH-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC[C@@H](C1=Nc2cccc(c2C(=O)N1c3ccccc3)F)Nc4c5c(nc[nH]5)ncn4
CACTVS 3.385CC[CH](Nc1ncnc2nc[nH]c12)C3=Nc4cccc(F)c4C(=O)N3c5ccccc5
OpenEye OEToolkits 1.9.2CCC(C1=Nc2cccc(c2C(=O)N1c3ccccc3)F)Nc4c5c(nc[nH]5)ncn4
ACDLabs 12.01Fc1cccc2N=C(N(C(=O)c12)c3ccccc3)C(Nc5ncnc4ncnc45)CC
CACTVS 3.385CC[C@H](Nc1ncnc2nc[nH]c12)C3=Nc4cccc(F)c4C(=O)N3c5ccccc5
Name:5-fluoro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4(3H)-one
ChEMBL: CHEMBL2216870
DrugBank: DB09054
ZINC: ZINC000013986658
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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