SEQ2FUN

BioLiP

PDB CCD ID: A1A7J
Number of entries in BioLiP: 2
Chemical formula: C15 H14 N6 O2 S
InChI: InChI=1S/C15H14N6O2S/c16-13(23)8-6-17-14-12(8)15(19-7-18-14)20-21-9(3-4-11(21)22)10-2-1-5-24-10/h1-2,5-7,9H,3-4H2,(H2,16,23)(H2,17,18,19,20)/t9-/m0/s1
InChIKey: CNDROIJWJIVCCB-VIFPVBQESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC(=O)c1c[nH]c2ncnc(NN3[C@@H](CCC3=O)c4sccc4)c12
OpenEye OEToolkits 3.1.0.0c1cc(sc1)[C@@H]2CCC(=O)N2Nc3c4c(c[nH]c4ncn3)C(=O)N
OpenEye OEToolkits 3.1.0.0c1cc(sc1)C2CCC(=O)N2Nc3c4c(c[nH]c4ncn3)C(=O)N
ACDLabs 14.52NC(=O)c1c[NH]c2ncnc(NN3C(=O)CCC3c3cccs3)c12
CACTVS 3.385NC(=O)c1c[nH]c2ncnc(NN3[CH](CCC3=O)c4sccc4)c12
Name:4-{[(5S)-2-oxo-5-(thiophen-2-yl)pyrrolidin-1-yl]amino}-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
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).