Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : NBL    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C19H26N4O3/c1-14(2)10-17(18(24)21-16-8-9-23(11-16)13-20)22-19(25)26-12-15-6-4-3-5-7-15/h3-7,14,16-17H,8-12H2,1-2H3,(H,21,24)(H,22,25)/t16-,17+/m1/s1
2 InChIKey InChI 1.03 IMTUSTXBVIALBC-SJORKVTESA-N
3 SMILES ACDLabs 10.04 N#CN2CCC(NC(=O)C(NC(=O)OCc1ccccc1)CC(C)C)C2
4 SMILES CACTVS 3.341 CC(C)C[CH](NC(=O)OCc1ccccc1)C(=O)N[CH]2CCN(C2)C#N
5 SMILES OpenEye OEToolkits 1.5.0 CC(C)CC(C(=O)NC1CCN(C1)C#N)NC(=O)OCc2ccccc2
6 Canonical SMILES CACTVS 3.341 CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H]2CCN(C2)C#N
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)C[C@@H](C(=O)N[C@@H]1CCN(C1)C#N)NC(=O)OCc2ccccc2