SEQ2FUN

BioLiP

PDB CCD ID: OAG
Number of entries in BioLiP: 3
Chemical formula: C14 H12 Cl2 N6
InChI: InChI=1S/C14H12Cl2N6/c15-8-1-2-10(16)11(4-8)19-5-7-3-9-12(17)21-14(18)22-13(9)20-6-7/h1-4,6,19H,5H2,(H4,17,18,20,21,22)
InChIKey: RSPDQFOJWPXTPN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc(c(cc1Cl)NCc2cc3c(nc(nc3nc2)N)N)Cl
CACTVS 3.352Nc1nc(N)c2cc(CNc3cc(Cl)ccc3Cl)cnc2n1
Name:6-{[(2,5-dichlorophenyl)amino]methyl}pyrido[2,3-d]pyrimidine-2,4-diamine
ChEMBL: CHEMBL145979
ZINC: ZINC000005973982
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).