SEQ2FUN

BioLiP

PDB CCD ID: A1CZQ
Number of entries in BioLiP: 32
Chemical formula: C21 H26 N6 O
InChI: InChI=1S/C21H26N6O/c1-12-9-13(2)18-16(10-12)15(4)19(25-18)20(28)27-7-5-26(6-8-27)17-11-14(3)23-21(22)24-17/h9-11,25H,5-8H2,1-4H3,(H2,22,23,24)
InChIKey: ZAZHUFUDTYOTRD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cc(C)c2[nH]c(c(C)c2c1)C(=O)N3CCN(CC3)c4cc(C)nc(N)n4
OpenEye OEToolkits 3.1.0.0Cc1cc(c2c(c1)c(c([nH]2)C(=O)N3CCN(CC3)c4cc(nc(n4)N)C)C)C
ACDLabs 14.52O=C(c1[NH]c2c(C)cc(C)cc2c1C)N1CCN(CC1)c1cc(C)nc(N)n1
Name:[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl](3,5,7-trimethyl-1H-indol-2-yl)methanone
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).