Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : RCA    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C12H16N4O5/c1-5-6(13-10(20)15-8(5)18)3-12(2)7(4-17)14-11(21)16-9(12)19/h7,17H,3-4H2,1-2H3,(H2,13,15,18,20)(H2,14,16,19,21)/t7-,12+/m0/s1
2 InChIKey InChI 1.03 KBBKHMIEEMSXSM-JVXZTZIISA-N
3 SMILES ACDLabs 10.04 O=C1NC(CO)C(C(=O)N1)(C)CC2=C(C(=O)NC(=O)N2)C
4 SMILES CACTVS 3.341 CC1=C(C[C]2(C)[CH](CO)NC(=O)NC2=O)NC(=O)NC1=O
5 SMILES OpenEye OEToolkits 1.5.0 CC1=C(NC(=O)NC1=O)CC2(C(NC(=O)NC2=O)CO)C
6 Canonical SMILES CACTVS 3.341 CC1=C(C[C@]2(C)[C@H](CO)NC(=O)NC2=O)NC(=O)NC1=O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CC1=C(NC(=O)NC1=O)C[C@@]2([C@@H](NC(=O)NC2=O)CO)C