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BioLiP Library

PDB CCD ID: 6CY
Number of entries in BioLiP: 2
Chemical formula: C28 H24 N6 O3
InChI: InChI=1S/C28H24N6O3/c1-18(35)33-8-10-34(11-9-33)28(36)21-5-3-4-20(12-21)26-24-14-19(6-7-25(24)31-17-32-26)23-13-22(15-29)27(37-2)30-16-23/h3-7,12-14,16-17H,8-11H2,1-2H3
InChIKey: QYTXJLQBSYAMGR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C5N(C(=O)C)CCN(C(=O)c1cc(ccc1)c2ncnc4c2cc(c3cc(c(OC)nc3)C#N)cc4)C5
OpenEye OEToolkits 2.0.4CC(=O)N1CCN(CC1)C(=O)c2cccc(c2)c3c4cc(ccc4ncn3)c5cc(c(nc5)OC)C#N
CACTVS 3.385COc1ncc(cc1C#N)c2ccc3ncnc(c4cccc(c4)C(=O)N5CCN(CC5)C(C)=O)c3c2
Name:5-{4-[3-(4-acetylpiperazine-1-carbonyl)phenyl]quinazolin-6-yl}-2-methoxypyridine-3-carbonitrile
ChEMBL: CHEMBL3977066
ZINC: ZINC000149750490
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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