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CR4

Summary
Name:2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}BENZENOLATE
Synonyms:CRA_1144
Formula:C14 H12 N4 O
Formal charge:0
Formula weight:252.271 Da
Component type:NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04[O-]c3ccccc3c2nc1cc(ccc1n2)\C(=[NH2+])N
SMILES_CANONICALCACTVS3.341NC(=[NH2+])c1ccc2[nH]c(nc2c1)c3ccccc3[O-]
SMILESCACTVS3.341NC(=[NH2+])c1ccc2[nH]c(nc2c1)c3ccccc3[O-]
SMILES_CANONICALOpenEye OEToolkits1.5.0c1ccc(c(c1)c2[nH]c3ccc(cc3n2)C(=[NH2+])N)[O-]
SMILESOpenEye OEToolkits1.5.0c1ccc(c(c1)c2[nH]c3ccc(cc3n2)C(=[NH2+])N)[O-]
InChIInChI1.03InChI=1S/C14H12N4O/c15-13(16)8-5-6-10-11(7-8)18-14(17-10)9-3-1-2-4-12(9)19/h1-7,19H,(H3,15,16)(H,17,18)
InChIKeyInChI1.03URJKRCBBKTXOHS-UHFFFAOYSA-N

218853

PDB entries from 2024-04-24

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