0MT

?

Summary

Name:4-[(4R)-4-(4-nitrophenyl)-6-oxidanylidene-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoic acid
Formula:C24 H16 N4 O5
Formal charge:0
Molecular weight:440.408 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits1.7.64-[(4R)-4-(4-nitrophenyl)-6-oxidanylidene-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C24H16N4O5/c29-23-21-19(20(25-26-21)14-4-2-1-3-5-14)22(15-6-12-18(13-7-15)28(32)33)27(23)17-10-8-16(9-11-17)24(30)31/h1-13,22H,(H,25,26)(H,30,31)/t22-/m1/s1
InChIKeyInChI1.03FAPWESYGTXHTQV-JOCHJYFZSA-N
SMILES_CANONICALCACTVS3.370OC(=O)c1ccc(cc1)N2[C@H](c3ccc(cc3)[N+]([O-])=O)c4c([nH]nc4c5ccccc5)C2=O
SMILESCACTVS3.370OC(=O)c1ccc(cc1)N2[CH](c3ccc(cc3)[N+]([O-])=O)c4c([nH]nc4c5ccccc5)C2=O
SMILES_CANONICALOpenEye OEToolkits1.7.6c1ccc(cc1)c2c3c([nH]n2)C(=O)N([C@@H]3c4ccc(cc4)[N+](=O)[O-])c5ccc(cc5)C(=O)O
SMILESOpenEye OEToolkits1.7.6c1ccc(cc1)c2c3c([nH]n2)C(=O)N(C3c4ccc(cc4)[N+](=O)[O-])c5ccc(cc5)C(=O)O
171916
PDB entries from 2020-12-02