SEQ2FUN

BioLiP

PDB CCD ID: A1E1C
Number of entries in BioLiP: 1
Chemical formula: C24 H29 Cl N7 O4 P
InChI: InChI=1S/C24H29ClN7O4P/c1-30-9-11-31(12-10-30)19-14-21(36-2)18(13-20(19)32(33)34)28-24-26-15-16(25)23(29-24)27-17-7-5-6-8-22(17)37(3,4)35/h5-8,13-15H,9-12H2,1-4H3,(H2,26,27,28,29)
InChIKey: JPGNRNMUXAFODV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN1CCN(CC1)c2cc(c(cc2[N+](=O)[O-])Nc3ncc(c(n3)Nc4ccccc4P(=O)(C)C)Cl)OC
CACTVS 3.385COc1cc(N2CCN(C)CC2)c(cc1Nc3ncc(Cl)c(Nc4ccccc4[P](C)(C)=O)n3)[N+]([O-])=O
Name:5-chloranyl-~{N}4-(2-dimethylphosphorylphenyl)-~{N}2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-nitro-phenyl]pyrimidine-2,4-diamine
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).