SEQ2FUN

BioLiP

PDB CCD ID: A1A7I
Number of entries in BioLiP: 2
Chemical formula: C18 H19 N5 O
InChI: InChI=1S/C18H19N5O/c1-2-12-10-19-17-16(12)18(21-11-20-17)22-23-14(8-9-15(23)24)13-6-4-3-5-7-13/h3-7,10-11,14H,2,8-9H2,1H3,(H2,19,20,21,22)/t14-/m0/s1
InChIKey: DOLBQBAKFIZHHP-AWEZNQCLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCc1c[nH]c2ncnc(NN3[C@@H](CCC3=O)c4ccccc4)c12
ACDLabs 14.52CCc1c[NH]c2ncnc(NN3C(=O)CCC3c3ccccc3)c12
CACTVS 3.385CCc1c[nH]c2ncnc(NN3[CH](CCC3=O)c4ccccc4)c12
OpenEye OEToolkits 3.1.0.0CCc1c[nH]c2c1c(ncn2)NN3C(CCC3=O)c4ccccc4
OpenEye OEToolkits 3.1.0.0CCc1c[nH]c2c1c(ncn2)NN3[C@@H](CCC3=O)c4ccccc4
Name:(5S)-1-[(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-phenylpyrrolidin-2-one
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).