SEQ2FUN

BioLiP

PDB CCD ID: A1JFX
Number of entries in BioLiP: 2
Chemical formula: C28 H26 N10 O
InChI: InChI=1S/C28H26N10O/c1-37-28(35-25(36-37)24-16-19-7-6-18(17-29)14-23(19)34-24)33-21-8-12-38(13-9-21)26(39)20-4-2-5-22(15-20)32-27-30-10-3-11-31-27/h2-7,10-11,14-16,21,34H,8-9,12-13H2,1H3,(H,30,31,32)(H,33,35,36)
InChIKey: MFOILUADHAWEJH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1nc(nc1NC2CCN(CC2)C(=O)c3cccc(Nc4ncccn4)c3)c5[nH]c6cc(ccc6c5)C#N
OpenEye OEToolkits 2.0.7Cn1c(nc(n1)c2cc3ccc(cc3[nH]2)C#N)NC4CCN(CC4)C(=O)c5cccc(c5)Nc6ncccn6
Name:2-[1-methyl-5-[[1-[3-(pyrimidin-2-ylamino)phenyl]carbonylpiperidin-4-yl]amino]-1,2,4-triazol-3-yl]-1~{H}-indole-6-carbonitrile
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).