SEQ2FUN

BioLiP

PDB CCD ID: A1D9R
Number of entries in BioLiP: 2
Chemical formula: C22 H24 N4 O4
InChI: InChI=1S/C22H24N4O4/c1-14-17(15-7-4-3-5-8-15)9-6-10-18(14)25-22-24-16(11-20(26-22)30-2)12-23-19(13-27)21(28)29/h3-11,19,23,27H,12-13H2,1-2H3,(H,28,29)(H,24,25,26)/t19-/m0/s1
InChIKey: QSHNMTVUJAVARU-IBGZPJMESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cc(CN[C@@H](CO)C(O)=O)nc(Nc2cccc(c2C)c3ccccc3)n1
CACTVS 3.385COc1cc(CN[CH](CO)C(O)=O)nc(Nc2cccc(c2C)c3ccccc3)n1
OpenEye OEToolkits 2.0.7Cc1c(cccc1Nc2nc(cc(n2)OC)CNC(CO)C(=O)O)c3ccccc3
OpenEye OEToolkits 2.0.7Cc1c(cccc1Nc2nc(cc(n2)OC)CN[C@@H](CO)C(=O)O)c3ccccc3
Name:(2~{S})-2-[[6-methoxy-2-[(2-methyl-3-phenyl-phenyl)amino]pyrimidin-4-yl]methylamino]-3-oxidanyl-propanoic acid
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).