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BioLiP

PDB CCD ID: YNA
Number of entries in BioLiP: 1
Chemical formula: C21 H15 Cl N6 O3
InChI: InChI=1S/C21H15ClN6O3/c1-27-11-25-20-19(21(27)31)14(12-2-3-17(29)13(6-12)7-23)9-28(20)10-18(30)26-16-4-5-24-8-15(16)22/h2-6,8-9,11,29H,10H2,1H3,(H,24,26,30)
InChIKey: OMQBAUBAIKPPEO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN1C=Nc2c(c(cn2CC(=O)Nc3ccncc3Cl)c4ccc(c(c4)C#N)O)C1=O
CACTVS 3.385CN1C=Nc2n(CC(=O)Nc3ccncc3Cl)cc(c4ccc(O)c(c4)C#N)c2C1=O
ACDLabs 12.01Clc1cnccc1NC(=O)Cn1cc(c2c1N=CN(C)C2=O)c1ccc(O)c(C#N)c1
Name:N-(3-chloropyridin-4-yl)-2-[5-(3-cyano-4-hydroxyphenyl)-3-methyl-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]acetamide
ChEMBL: CHEMBL5267067
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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