SEQ2FUN

BioLiP

PDB CCD ID: AMR
Number of entries in BioLiP: 2
Chemical formula: C6 H8 Cl N7 O
InChI: InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15)
InChIKey: XSDQTOBWRPYKKA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1(c(nc(c(n1)Cl)N)N)C(=O)NC(=N)N
CACTVS 3.341NC(=N)NC(=O)c1nc(Cl)c(N)nc1N
ACDLabs 10.04Clc1nc(C(=O)NC(=[N@H])N)c(nc1N)N
Name:3,5-DIAMINO-N-(AMINOIMINOMETHYL)-6-CHLOROPYRAZINECARBOXAMIDE;
AMILORIDE
ChEMBL: CHEMBL945
DrugBank: DB00594
ZINC: ZINC000004340269
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).