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BioLiP Library

PDB CCD ID: 7RW
Number of entries in BioLiP: 1
Chemical formula: C17 H17 Cl N6 O2
InChI: InChI=1S/C17H17ClN6O2/c18-12-8-19-5-3-13(12)21-14(25)9-24-6-4-11-15(24)22-17(23-16(11)26)20-7-10-1-2-10/h3-6,8,10H,1-2,7,9H2,(H,19,21,25)(H2,20,22,23,26)
InChIKey: ATVZAOZFDGEXSJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Clc1cnccc1NC(=O)Cn1ccc2c1nc(nc2O)NCC1CC1
OpenEye OEToolkits 2.0.7c1cncc(c1NC(=O)Cn2ccc3c2nc(nc3O)NCC4CC4)Cl
CACTVS 3.385Oc1nc(NCC2CC2)nc3n(CC(=O)Nc4ccncc4Cl)ccc13
Name:N-(3-chloropyridin-4-yl)-2-(3-(cyclopropylmethyl)-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)(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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