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BioLiP

PDB CCD ID: YJV
Number of entries in BioLiP: 1
Chemical formula: C15 H13 Cl N4 O2
InChI: InChI=1S/C15H13ClN4O2/c1-19-6-4-13-10(15(19)22)3-7-20(13)9-14(21)18-12-2-5-17-8-11(12)16/h2-8H,9H2,1H3,(H,17,18,21)
InChIKey: HIQOPYVKOWIEFP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1C=Cc2n(CC(=O)Nc3ccncc3Cl)ccc2C1=O
ACDLabs 12.01Clc1cnccc1NC(=O)Cn1ccc2c1C=CN(C)C2=O
OpenEye OEToolkits 2.0.7CN1C=Cc2c(ccn2CC(=O)Nc3ccncc3Cl)C1=O
Name:N-(3-chloropyridin-4-yl)-2-(5-methyl-4-oxo-4,5-dihydro-1H-pyrrolo[3,2-c]pyridin-1-yl)acetamide
ChEMBL: CHEMBL5288879
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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