SEQ2FUN

BioLiP

PDB CCD ID: A1ECU
Number of entries in BioLiP: 1
Chemical formula: C31 H40 Cl3 N8 O3 P
InChI: InChI=1S/C31H40Cl3N8O3P/c1-40-13-15-41(16-14-40)20-9-11-42(12-10-20)25-18-26(45-2)24(17-23(25)37-30(43)28(33)34)38-31-35-19-21(32)29(39-31)36-22-7-5-6-8-27(22)46(3,4)44/h5-8,17-20,28H,9-16H2,1-4H3,(H,37,43)(H2,35,36,38,39)
InChIKey: WKUTZQYPDRJNAE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN1CCN(CC1)C2CCN(CC2)c3cc(c(cc3NC(=O)C(Cl)Cl)Nc4ncc(c(n4)Nc5ccccc5P(=O)(C)C)Cl)OC
CACTVS 3.385COc1cc(N2CCC(CC2)N3CCN(C)CC3)c(NC(=O)C(Cl)Cl)cc1Nc4ncc(Cl)c(Nc5ccccc5[P](C)(C)=O)n4
Name:2,2-bis(chloranyl)-~{N}-[5-[[5-chloranyl-4-[(2-dimethylphosphorylphenyl)amino]pyrimidin-2-yl]amino]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]ethanamide
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).