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802

Summary
Name:2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-4-FLUOROBENZENOLATE
Synonyms:CRA_1802
Formula:C14 H11 F N4 O
Formal charge:0
Formula weight:270.262 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.042-{5-[amino(iminio)methyl]-1H-benzimidazol-2-yl}-4-fluorophenolate
OpenEye OEToolkits1.5.02-[5-(amino-azaniumylidene-methyl)-1H-benzimidazol-2-yl]-4-fluoro-phenolate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04Fc3cc(c2nc1cc(ccc1n2)\C(=[NH2+])N)c([O-])cc3
SMILES_CANONICALCACTVS3.341NC(=[NH2+])c1ccc2[nH]c(nc2c1)c3cc(F)ccc3[O-]
SMILESCACTVS3.341NC(=[NH2+])c1ccc2[nH]c(nc2c1)c3cc(F)ccc3[O-]
SMILES_CANONICALOpenEye OEToolkits1.5.0c1cc2c(cc1C(=[NH2+])N)nc([nH]2)c3cc(ccc3[O-])F
SMILESOpenEye OEToolkits1.5.0c1cc2c(cc1C(=[NH2+])N)nc([nH]2)c3cc(ccc3[O-])F
InChIInChI1.03InChI=1S/C14H11FN4O/c15-8-2-4-12(20)9(6-8)14-18-10-3-1-7(13(16)17)5-11(10)19-14/h1-6,20H,(H3,16,17)(H,18,19)
InChIKeyInChI1.03JOGOACSSLJEREC-UHFFFAOYSA-N

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PDB entries from 2024-09-11

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