SEQ2FUN

BioLiP

PDB CCD ID: QRR
Number of entries in BioLiP: 1
Chemical formula: C18 H20 Cl N5 O
InChI: InChI=1S/C18H20ClN5O/c1-21-18-22-11-12-10-14(13-6-2-3-7-15(13)19)17(25)24(16(12)23-18)9-5-4-8-20/h2-3,6-7,10-11H,4-5,8-9,20H2,1H3,(H,21,22,23)
InChIKey: DVQJNPZTPKFTFL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CNc1ncc2c(n1)N(C(=O)C(=C2)c3ccccc3Cl)CCCCN
CACTVS 3.385CNc1ncc2C=C(C(=O)N(CCCCN)c2n1)c3ccccc3Cl
Name:8-(4-azanylbutyl)-6-(2-chlorophenyl)-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one
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).