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BioLiP

PDB CCD ID: XXI
Number of entries in BioLiP: 1
Chemical formula: C26 H26 Cl N5 O3
InChI: InChI=1S/C26H26ClN5O3/c1-17(33)31-9-7-19(8-10-31)20-5-6-24-22(12-20)26(35)32(16-29-24)15-25(34)30(2)14-18-3-4-21(13-28)23(27)11-18/h3-6,11-12,16,19H,7-10,14-15H2,1-2H3
InChIKey: NOCAIBYMDMOXIX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(=O)N1CCC(CC1)c2ccc3c(c2)C(=O)N(C=N3)CC(=O)N(C)Cc4ccc(c(c4)Cl)C#N
ACDLabs 12.01O=C(C)N1CCC(CC1)c1ccc2N=CN(CC(=O)N(C)Cc3ccc(C#N)c(Cl)c3)C(=O)c2c1
CACTVS 3.385CN(Cc1ccc(C#N)c(Cl)c1)C(=O)CN2C=Nc3ccc(cc3C2=O)C4CCN(CC4)C(C)=O
Name:2-[6-(1-acetylpiperidin-4-yl)-4-oxoquinazolin-3(4H)-yl]-N-[(3-chloro-4-cyanophenyl)methyl]-N-methylacetamide
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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