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BioLiP

PDB CCD ID: 785
Number of entries in BioLiP: 3
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:
SoftwareSMILES
CACTVS 3.341NC(=[NH2+])c1ccc2[nH]c(nc2c1)c3cc(OC(F)(F)F)ccc3[O-]
OpenEye OEToolkits 1.5.0c1cc2c(cc1C(=[NH2+])N)nc([nH]2)c3cc(ccc3[O-])OC(F)(F)F
ACDLabs 10.04FC(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, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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