SEQ2FUN

BioLiP

PDB CCD ID: A1ER4
Number of entries in BioLiP: 2
Chemical formula: C21 H24 N6 O2
InChI: InChI=1S/C21H24N6O2/c1-12-11-24-7-6-14(12)18-17(25-20(22)26-18)13-4-5-16-15(10-13)27(8-9-29-16)19(28)21(2,3)23/h4-7,10-11H,8-9,23H2,1-3H3,(H3,22,25,26)
InChIKey: JPOVQSBUKRMDME-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cnccc1c2c(nc([nH]2)N)c3ccc4c(c3)N(CCO4)C(=O)C(C)(C)N
CACTVS 3.385Cc1cnccc1c2[nH]c(N)nc2c3ccc4OCCN(C(=O)C(C)(C)N)c4c3
Name:2-azanyl-1-[6-[2-azanyl-5-(3-methylpyridin-4-yl)-1H-imidazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methyl-propan-1-one;
SMT-738
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).