SEQ2FUN

BioLiP

PDB CCD ID: KIY
Number of entries in BioLiP: 4
Chemical formula: C17 H21 N3 O
InChI: InChI=1S/C17H21N3O/c1-12-18-16-10-14(21-11-13-4-5-13)6-7-15(16)17(19-12)20-8-2-3-9-20/h6-7,10,13H,2-5,8-9,11H2,1H3
InChIKey: SDNSIQOGTASSGM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1nc2cc(ccc2c(n1)N3CCCC3)OCC4CC4
ACDLabs 12.01Cc1nc2cc(OCC3CC3)ccc2c(n1)N1CCCC1
CACTVS 3.385Cc1nc2cc(OCC3CC3)ccc2c(n1)N4CCCC4
Name:7-(cyclopropylmethoxy)-2-methyl-4-(pyrrolidin-1-yl)quinazoline
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).