Loading
PDBj
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help

696

Summary
Name:3-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-2-YL}-1,1'-BIPHENYL-2-OLATE
Synonyms:CRA_8696
Formula:C21 H17 N3 O
Formal charge:0
Formula weight:327.379 Da
Component type:NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04[O-]c4c(c1ccccc1)cccc4c3cc2cc(ccc2n3)\C(=[NH2+])N
SMILES_CANONICALCACTVS3.341NC(=[NH2+])c1ccc2[nH]c(cc2c1)c3cccc(c3[O-])c4ccccc4
SMILESCACTVS3.341NC(=[NH2+])c1ccc2[nH]c(cc2c1)c3cccc(c3[O-])c4ccccc4
SMILES_CANONICALOpenEye OEToolkits1.5.0c1ccc(cc1)c2cccc(c2[O-])c3cc4cc(ccc4[nH]3)C(=[NH2+])N
SMILESOpenEye OEToolkits1.5.0c1ccc(cc1)c2cccc(c2[O-])c3cc4cc(ccc4[nH]3)C(=[NH2+])N
InChIInChI1.03InChI=1S/C21H17N3O/c22-21(23)14-9-10-18-15(11-14)12-19(24-18)17-8-4-7-16(20(17)25)13-5-2-1-3-6-13/h1-12,24-25H,(H3,22,23)
InChIKeyInChI1.03GAVRMVQHHVMXFD-UHFFFAOYSA-N

218853

PDB entries from 2024-04-24

PDB statisticsPDBj update infoContact PDBjnumon