BioLiP

PDB

BioLiP

PDB CCD ID:

785

Number of entries in BioLiP:

Chemical formula:

C15 H11 F3 N4 O2

InChI:

InChI=1S/C15H11F3N4O2/c16-15(17,18)24-8-2-4-12(23)9(6-8)14-21-10-3-1-7(13(19)20)5-11(10)22-14/h1-6,23H,(H3,19,20)(H,21,22)

InChIKey:

PJUALJXOBAXGBO-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	NC(=[NH2+])c1ccc2[nH]c(nc2c1)c3cc(OC(F)(F)F)ccc3[O-]
OpenEye OEToolkits 1.5.0	c1cc2c(cc1C(=[NH2+])N)nc([nH]2)c3cc(ccc3[O-])OC(F)(F)F
ACDLabs 10.04	FC(F)(F)Oc3cc(c2nc1cc(ccc1n2)\C(=[NH2+])N)c([O-])cc3

Name:

2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-4-(TRIFLUOROMETHOXY)BENZENOLATE;
CRA_9785

DrugBank:

DB03595

ZINC:

ZINC000038377601

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).