SEQ2FUN

BioLiP

PDB CCD ID: 5ZA
Number of entries in BioLiP: 0
Chemical formula: C17 H19 N5 O4
InChI: InChI=1S/C17H19N5O4/c1-8(23)15(19)16-21-12(17(26)22(16)7-13(24)25)5-9-6-20-11-4-2-3-10(18)14(9)11/h2-6,8,15,20,23H,7,18-19H2,1H3,(H,24,25)/b12-5-/t8-,15+/m1/s1
InChIKey: JUWJATLABHTRDF-JURWUIOISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@H]([C@@H](C1=N/C(=C\c2c[nH]c3c2c(ccc3)N)/C(=O)N1CC(=O)O)N)O
OpenEye OEToolkits 1.5.0CC(C(C1=NC(=Cc2c[nH]c3c2c(ccc3)N)C(=O)N1CC(=O)O)N)O
CACTVS 3.341C[CH](O)[CH](N)C1=NC(=Cc2c[nH]c3cccc(N)c23)C(=O)N1CC(O)=O
ACDLabs 10.04O=C1N(C(=N/C1=C\c3c2c(cccc2nc3)N)C(N)C(O)C)CC(=O)O
CACTVS 3.341C[C@@H](O)[C@H](N)C1=N\C(=C/c2c[nH]c3cccc(N)c23)C(=O)N1CC(O)=O
Name:(5Z)-2-[(1S,2R)-1-AMINO-2-HYDROXYPROPYL]-5-[(4-AMINO-1H-INDOL-3-YL)METHYLENE]-3-(2-HYDROXYETHYL)-3,5-DIHYDRO-4H-IMIDAZOL-4-ONE
DrugBank: DB01641
ZINC: ZINC000058638561
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).