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BioLiP Library

PDB CCD ID: 9KD
Number of entries in BioLiP: 2
Chemical formula: C27 H22 N4 O5
InChI: InChI=1S/C27H22N4O5/c1-3-25(32)29-21-15-24(17(2)20-14-18(16-28)8-9-19(20)21)36-23-7-5-4-6-22(23)35-13-12-31-11-10-26(33)30-27(31)34/h3-11,14-15H,1,12-13H2,2H3,(H,29,32)(H,30,33,34)
InChIKey: FFULUQDOKSUESE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1c(Oc2ccccc2OCCN3C=CC(=O)NC3=O)cc(NC(=O)C=C)c4ccc(cc14)C#N
OpenEye OEToolkits 2.0.6Cc1c2cc(ccc2c(cc1Oc3ccccc3OCCN4C=CC(=O)NC4=O)NC(=O)C=C)C#N
ACDLabs 12.01c1c(c(ccc1)Oc2cc(c3c(c2C)cc(cc3)C#N)NC(=O)\C=C)OCCN4C(NC(C=C4)=O)=O
Name:N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)prop-2-enamide
ChEMBL: CHEMBL4528039
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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