SEQ2FUN

BioLiP

PDB CCD ID: 8KE
Number of entries in BioLiP: 1
Chemical formula: C19 H20 N6 O3
InChI: InChI=1S/C19H20N6O3/c1-28-16-4-2-14(3-5-16)23-17-8-18(21-12-20-17)25-10-13(9-22-25)19(27)24-7-6-15(26)11-24/h2-5,8-10,12,15,26H,6-7,11H2,1H3,(H,20,21,23)/t15-/m0/s1
InChIKey: XCPMHUGYOPFVKI-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1ccc(cc1)Nc2cc(ncn2)n3cc(cn3)C(=O)N4CC[C@@H](C4)O
CACTVS 3.385COc1ccc(Nc2cc(ncn2)n3cc(cn3)C(=O)N4CC[CH](O)C4)cc1
CACTVS 3.385COc1ccc(Nc2cc(ncn2)n3cc(cn3)C(=O)N4CC[C@H](O)C4)cc1
OpenEye OEToolkits 2.0.7COc1ccc(cc1)Nc2cc(ncn2)n3cc(cn3)C(=O)N4CCC(C4)O
Name:[1-[6-[(4-methoxyphenyl)amino]pyrimidin-4-yl]pyrazol-4-yl]-[(3S)-3-oxidanylpyrrolidin-1-yl]methanone
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).