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BioLiP

PDB CCD ID: XX4
Number of entries in BioLiP: 3
Chemical formula: C25 H30 N4 O2
InChI: InChI=1S/C25H30N4O2/c1-28(21-10-6-3-7-11-21)23(30)14-15-29-17-20-16-19(12-13-22(20)27-25(29)26)24(31)18-8-4-2-5-9-18/h2,4-5,8-9,12-13,16,21H,3,6-7,10-11,14-15,17H2,1H3,(H2,26,27)
InChIKey: KTRFBFMYAJOXLG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341
OpenEye OEToolkits 1.5.0		CN(C1CCCCC1)C(=O)CCN2Cc3cc(ccc3N=C2N)C(=O)c4ccccc4
ACDLabs 10.04O=C(c2ccc1N=C(N(Cc1c2)CCC(=O)N(C)C3CCCCC3)N)c4ccccc4
Name:3-(2-AMINO-6-BENZOYLQUINAZOLIN-3(4H)-YL)-N-CYCLOHEXYL-N-METHYLPROPANAMIDE
ChEMBL: CHEMBL244342
DrugBank: DB08749
ZINC: ZINC000010339589
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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