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

GAS

Summary
Name:N-(P-CYANOPHENYL)-N'-DIPHENYLMETHYL-GUANIDINE-ACETIC ACID
Formula:C23 H20 N4 O2
Formal charge:0
Formula weight:384.431 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(E)-N-{[(4-cyanophenyl)amino][(diphenylmethyl)amino]methylidene}glycine
OpenEye OEToolkits1.5.02-[[(benzhydrylamino)-[(4-cyanophenyl)amino]methylidene]amino]ethanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04N#Cc3ccc(N/C(=N/CC(=O)O)NC(c1ccccc1)c2ccccc2)cc3
SMILES_CANONICALCACTVS3.341OC(=O)CN=C(NC(c1ccccc1)c2ccccc2)Nc3ccc(cc3)C#N
SMILESCACTVS3.341OC(=O)CN=C(NC(c1ccccc1)c2ccccc2)Nc3ccc(cc3)C#N
SMILES_CANONICALOpenEye OEToolkits1.5.0c1ccc(cc1)C(c2ccccc2)NC(=NCC(=O)O)Nc3ccc(cc3)C#N
SMILESOpenEye OEToolkits1.5.0c1ccc(cc1)C(c2ccccc2)NC(=NCC(=O)O)Nc3ccc(cc3)C#N
InChIInChI1.03InChI=1S/C23H20N4O2/c24-15-17-11-13-20(14-12-17)26-23(25-16-21(28)29)27-22(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-14,22H,16H2,(H,28,29)(H2,25,26,27)
InChIKeyInChI1.03KGHMYJFHUHFOGL-UHFFFAOYSA-N

222415

PDB entries from 2024-07-10

PDB statisticsPDBj update infoContact PDBjnumon