SEQ2FUN

BioLiP

PDB CCD ID: 2IG
Number of entries in BioLiP: 2
Chemical formula: C22 H25 N5 O
InChI: InChI=1S/C22H25N5O/c1-3-17-20(21(23)26-22(24)25-17)14-9-10-16-15-7-4-5-8-18(15)27(19(16)13-14)11-6-12-28-2/h4-5,7-10,13H,3,6,11-12H2,1-2H3,(H4,23,24,25,26)
InChIKey: MLSVRCGEBXIIQO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCc1nc(N)nc(N)c1c2ccc3c(c2)n(CCCOC)c4ccccc34
OpenEye OEToolkits 1.5.0CCc1c(c(nc(n1)N)N)c2ccc3c4ccccc4n(c3c2)CCCOC
ACDLabs 10.04n1c(c(c(nc1N)N)c4ccc3c2ccccc2n(c3c4)CCCOC)CC
Name:6-ETHYL-5-[9-(3-METHOXYPROPYL)-9H-CARBAZOL-2-YL]PYRIMIDINE-2,4-DIAMINE
DrugBank: DB06967
ZINC: ZINC000014966601
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).