SEQ2FUN

BioLiP

PDB CCD ID: 7S5
Number of entries in BioLiP: 1
Chemical formula: C20 H17 Cl N6 O2
InChI: InChI=1S/C20H17ClN6O2/c21-15-11-22-8-6-16(15)24-17(28)12-27-9-7-14-18(27)25-20(26-19(14)29)23-10-13-4-2-1-3-5-13/h1-9,11H,10,12H2,(H,22,24,28)(H2,23,25,26,29)
InChIKey: MXZBBTDICSGIKS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Clc1cnccc1NC(=O)Cn2ccc3C(=O)NC(=Nc23)NCc4ccccc4
OpenEye OEToolkits 2.0.7c1ccc(cc1)CNC2=Nc3c(ccn3CC(=O)Nc4ccncc4Cl)C(=O)N2
ACDLabs 12.01Clc1cnccc1NC(=O)Cn1ccc2C(=O)NC(=Nc21)NCc1ccccc1
Name:2-[2-(benzylamino)-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]-N-(3-chloropyridin-4-yl)acetamide
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).