SEQ2FUN

BioLiP

PDB CCD ID: QIH
Number of entries in BioLiP: 1
Chemical formula: C27 H32 N6 O
InChI: InChI=1S/C27H32N6O/c1-3-31-15-17-32(18-16-31)24-9-7-22(8-10-24)30-26-19-23(11-13-28-26)29-25-6-4-5-21-12-14-33(20(2)34)27(21)25/h4-11,13,19H,3,12,14-18H2,1-2H3,(H2,28,29,30)
InChIKey: RPOHONUDGBSZDK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCN1CCN(CC1)c2ccc(Nc3cc(Nc4cccc5CCN(C(C)=O)c45)ccn3)cc2
OpenEye OEToolkits 3.1.0.0CCN1CCN(CC1)c2ccc(cc2)Nc3cc(ccn3)Nc4cccc5c4N(CC5)C(=O)C
Name:1-[7-[[2-[[4-(4-ethylpiperazin-1-yl)phenyl]amino]pyridin-4-yl]amino]-2,3-dihydroindol-1-yl]ethanone
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).