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BioLiP Library

PDB CCD ID: 7RR
Number of entries in BioLiP: 1
Chemical formula: C13 H11 Cl N6 O2
InChI: InChI=1S/C13H11ClN6O2/c14-8-5-16-3-1-9(8)17-10(21)6-20-4-2-7-11(20)18-13(15)19-12(7)22/h1-5H,6H2,(H,16,17,21)(H3,15,18,19,22)
InChIKey: MOOOFDHGGWGWDP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC1=Nc2n(CC(=O)Nc3ccncc3Cl)ccc2C(=O)N1
ACDLabs 12.01Clc1cnccc1NC(=O)Cn1ccc2C(=O)NC(N)=Nc21
OpenEye OEToolkits 2.0.7c1cncc(c1NC(=O)Cn2ccc3c2N=C(NC3=O)N)Cl
Name:2-(2-amino-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-N-(3-chloropyridin-4-yl)acetamide
ChEMBL: CHEMBL5286165
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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