SEQ2FUN

BioLiP

PDB CCD ID: 656
Number of entries in BioLiP: 2
Chemical formula: C18 H20 N4 O2
InChI: InChI=1S/C18H20N4O2/c1-10(2)9-24-15-5-3-4-12(16(15)23)18-21-13-7-6-11(17(19)20)8-14(13)22-18/h3-8,10,23H,9H2,1-2H3,(H3,19,20)(H,21,22)
InChIKey: HSHVHNIOQTZSOQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)COc1cccc(c1[O-])c2[nH]c3ccc(cc3n2)C(=[NH2+])N
CACTVS 3.341CC(C)COc1cccc(c1[O-])c2[nH]c3ccc(cc3n2)C(N)=[NH2+]
ACDLabs 10.04[O-]c3c(OCC(C)C)cccc3c2nc1cc(ccc1n2)\C(=[NH2+])N
Name:2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-6-ISOBUTOXYBENZENOLATE;
CRA_10656
ChEMBL: CHEMBL64676
DrugBank: DB04470
ZINC: ZINC000002047593
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).