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762

Summary
Name:3-{5-[AMINO(IMINIO)METHYL]-6-CHLORO-1H-BENZIMIDAZOL-2-YL}-1,1'-BIPHENYL-2-OLATE
Synonyms:CRA_10762
Formula:C20 H15 Cl N4 O
Formal charge:0
Formula weight:362.812 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.043-{5-[amino(iminio)methyl]-6-chloro-1H-benzimidazol-2-yl}biphenyl-2-olate
OpenEye OEToolkits1.5.02-[5-(amino-azaniumylidene-methyl)-6-chloro-1H-benzimidazol-2-yl]-6-phenyl-phenolate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04[O-]c4c(c1ccccc1)cccc4c3nc2cc(c(Cl)cc2n3)\C(=[NH2+])N
SMILES_CANONICALCACTVS3.341NC(=[NH2+])c1cc2nc([nH]c2cc1Cl)c3cccc(c3[O-])c4ccccc4
SMILESCACTVS3.341NC(=[NH2+])c1cc2nc([nH]c2cc1Cl)c3cccc(c3[O-])c4ccccc4
SMILES_CANONICALOpenEye OEToolkits1.5.0c1ccc(cc1)c2cccc(c2[O-])c3[nH]c4cc(c(cc4n3)C(=[NH2+])N)Cl
SMILESOpenEye OEToolkits1.5.0c1ccc(cc1)c2cccc(c2[O-])c3[nH]c4cc(c(cc4n3)C(=[NH2+])N)Cl
InChIInChI1.03InChI=1S/C20H15ClN4O/c21-15-10-17-16(9-14(15)19(22)23)24-20(25-17)13-8-4-7-12(18(13)26)11-5-2-1-3-6-11/h1-10,26H,(H3,22,23)(H,24,25)
InChIKeyInChI1.03RPGVMAPDADAHPV-UHFFFAOYSA-N

218500

PDB entries from 2024-04-17

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