SEQ2FUN

BioLiP

PDB CCD ID: A1EPE
Number of entries in BioLiP: 2
Chemical formula: C27 H30 N8 O2
InChI: InChI=1S/C27H30N8O2/c1-3-25(36)31-19-4-5-20-22(17-33(2)24(20)12-19)21-14-28-27-26(21)32-23(15-29-27)18-13-30-35(16-18)7-6-34-8-10-37-11-9-34/h4-5,12-17H,3,6-11H2,1-2H3,(H,28,29)(H,31,36)
InChIKey: DBNYONJTINHFCI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCC(=O)Nc1ccc2c(c1)n(C)cc2c3c[nH]c4ncc(nc34)c5cnn(CCN6CCOCC6)c5
OpenEye OEToolkits 2.0.7CCC(=O)Nc1ccc2c(c1)n(cc2c3c[nH]c4c3nc(cn4)c5cnn(c5)CCN6CCOCC6)C
Name:~{N}-[1-methyl-3-[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-5~{H}-pyrrolo[2,3-b]pyrazin-7-yl]indol-6-yl]propanamide
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).