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BioLiP

PDB CCD ID: YND
Number of entries in BioLiP: 1
Chemical formula: C14 H12 Cl N5 O2
InChI: InChI=1S/C14H12ClN5O2/c1-19-8-17-13-9(14(19)22)3-5-20(13)7-12(21)18-11-2-4-16-6-10(11)15/h2-6,8H,7H2,1H3,(H,16,18,21)
InChIKey: KGIZMIOMJSGVEF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN1C=Nc2c(ccn2CC(=O)Nc3ccncc3Cl)C1=O
CACTVS 3.385CN1C=Nc2n(CC(=O)Nc3ccncc3Cl)ccc2C1=O
ACDLabs 12.01Clc1cnccc1NC(=O)Cn1ccc2c1N=CN(C)C2=O
Name:N-(3-chloropyridin-4-yl)-2-(3-methyl-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)acetamide
ChEMBL: CHEMBL5266535
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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