SEQ2FUN

BioLiP

PDB CCD ID: 972
Number of entries in BioLiP: 1
Chemical formula: C18 H19 Cl N4 O2
InChI: InChI=1S/C18H19ClN4O2/c1-9(2)8-25-15-5-3-4-10(16(15)24)18-22-13-6-11(17(20)21)12(19)7-14(13)23-18/h3-7,9,24H,8H2,1-2H3,(H3,20,21)(H,22,23)
InChIKey: RTSLVPMQUZXPBZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)COc1cccc(c1[O-])c2[nH]c3cc(c(cc3n2)C(=[NH2+])N)Cl
ACDLabs 10.04[O-]c3c(OCC(C)C)cccc3c2nc1cc(c(Cl)cc1n2)\C(=[NH2+])N
CACTVS 3.341CC(C)COc1cccc(c1[O-])c2[nH]c3cc(Cl)c(cc3n2)C(N)=[NH2+]
Name:2-{5-[AMINO(IMINIO)METHYL]-6-CHLORO-1H-BENZIMIDAZOL-2-YL}-6-ISOBUTOXYBENZENOLATE;
CRA_10972
ChEMBL: CHEMBL62492
DrugBank: DB02989
ZINC: ZINC000005882031
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).