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BioLiP

PDB CCD ID: 7R5
Number of entries in BioLiP: 1
Chemical formula: C17 H17 Cl N6 O3
InChI: InChI=1S/C17H17ClN6O3/c18-12-9-19-3-1-13(12)20-14(25)10-24-4-2-11-15(24)21-17(22-16(11)26)23-5-7-27-8-6-23/h1-4,9H,5-8,10H2,(H,19,20,25)(H,21,22,26)
InChIKey: UBZJGLCPAAWTIL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Clc1cnccc1NC(=O)Cn1ccc2C(=O)NC(=Nc12)N1CCOCC1
OpenEye OEToolkits 2.0.7c1cncc(c1NC(=O)Cn2ccc3c2N=C(NC3=O)N4CCOCC4)Cl
CACTVS 3.385Clc1cnccc1NC(=O)Cn2ccc3C(=O)NC(=Nc23)N4CCOCC4
Name:N-(3-chloropyridin-4-yl)-2-[2-(morpholin-4-yl)-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]acetamide
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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