SEQ2FUN

BioLiP

PDB CCD ID: GEJ
Number of entries in BioLiP: 1
Chemical formula: C22 H28 N6 O3 S
InChI: InChI=1S/C22H28N6O3S/c1-4-16-19(14(3)29)13(2)26-20(16)17-12-32-22(27-17)28-10-9-23-11-18(28)21(30)24-7-5-15-6-8-25-31-15/h6,8,12,18,23,26H,4-5,7,9-11H2,1-3H3,(H,24,30)/t18-/m1/s1
InChIKey: MGZJHFUJKNWRTF-GOSISDBHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCc1c([nH]c(C)c1C(C)=O)c2csc(n2)N3CCNC[C@@H]3C(=O)NCCc4oncc4
OpenEye OEToolkits 2.0.7CCc1c(c([nH]c1c2csc(n2)N3CCNCC3C(=O)NCCc4ccno4)C)C(=O)C
CACTVS 3.385CCc1c([nH]c(C)c1C(C)=O)c2csc(n2)N3CCNC[CH]3C(=O)NCCc4oncc4
OpenEye OEToolkits 2.0.7CCc1c(c([nH]c1c2csc(n2)N3CCNC[C@@H]3C(=O)NCCc4ccno4)C)C(=O)C
Name:(2R)-1-[4-(4-ethanoyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]-N-[2-(1,2-oxazol-5-yl)ethyl]piperazine-2-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).