SEQ2FUN

BioLiP

PDB CCD ID: 7SC
Number of entries in BioLiP: 1
Chemical formula: C21 H19 Cl N6 O2
InChI: InChI=1S/C21H19ClN6O2/c22-16-12-23-9-7-17(16)25-18(29)13-28-11-8-15-19(28)26-21(27-20(15)30)24-10-6-14-4-2-1-3-5-14/h1-5,7-9,11-12H,6,10,13H2,(H,23,25,29)(H2,24,26,27,30)
InChIKey: PYOLWRAPHCCKEJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)CCNC2=Nc3c(ccn3CC(=O)Nc4ccncc4Cl)C(=O)N2
ACDLabs 12.01Clc1cnccc1NC(=O)Cn1ccc2C(=O)NC(=Nc21)NCCc1ccccc1
CACTVS 3.385Clc1cnccc1NC(=O)Cn2ccc3C(=O)NC(=Nc23)NCCc4ccccc4
Name:N-(3-chloropyridin-4-yl)-2-{4-oxo-2-[(2-phenylethyl)amino]-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-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).