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BioLiP

PDB CCD ID: HRY
Number of entries in BioLiP: 2
Chemical formula: C29 H34 Cl N7 O
InChI: InChI=1S/C29H34ClN7O/c1-34(2)11-12-36-13-15-37(16-14-36)29-32-26-9-7-22(23-8-10-27(38)35(3)20-23)18-25(26)28(33-29)31-19-21-5-4-6-24(30)17-21/h4-10,17-18,20H,11-16,19H2,1-3H3,(H,31,32,33)
InChIKey: POKZINYHLOHGEB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CN1C=C(C=CC1=O)c2ccc3c(c2)c(nc(n3)N4CCN(CC4)CCN(C)C)NCc5cccc(c5)Cl
CACTVS 3.385CN(C)CCN1CCN(CC1)c2nc(NCc3cccc(Cl)c3)c4cc(ccc4n2)C5=CN(C)C(=O)C=C5
ACDLabs 12.01n3c2ccc(C=1C=CC(=O)N(C=1)C)cc2c(nc3N4CCN(CC4)CCN(C)C)NCc5cc(Cl)ccc5
Name:5-(4-{[(3-chlorophenyl)methyl]amino}-2-{4-[2-(dimethylamino)ethyl]piperazin-1-yl}quinazolin-6-yl)-1-methylpyridin-2(1H)-one
ChEMBL: CHEMBL4288569
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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