Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : E5D    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C31H45N3O3/c1-5-34-16-8-6-7-11-23(4)17-28(33-30(36)26-14-10-15-27(19-26)31(34)37)29(35)21-32-20-24-12-9-13-25(18-24)22(2)3/h9-10,12-15,18-19,22-23,28-29,32,35H,5-8,11,16-17,20-21H2,1-4H3,(H,33,36)/t23-,28+,29-/m1/s1
2 InChIKey InChI 1.03 MYMHIVTZLXPTIU-LDVROUIZSA-N
3 SMILES ACDLabs 12.01 CCN1CCCCCC(C)CC(NC(c2cc(C1=O)ccc2)=O)C(CNCc3cc(ccc3)C(C)C)O
4 SMILES CACTVS 3.385 CCN1CCCCC[CH](C)C[CH](NC(=O)c2cccc(c2)C1=O)[CH](O)CNCc3cccc(c3)C(C)C
5 SMILES OpenEye OEToolkits 2.0.6 CCN1CCCCCC(CC(NC(=O)c2cccc(c2)C1=O)C(CNCc3cccc(c3)C(C)C)O)C
6 Canonical SMILES CACTVS 3.385 CCN1CCCCC[C@@H](C)C[C@H](NC(=O)c2cccc(c2)C1=O)[C@H](O)CNCc3cccc(c3)C(C)C
7 Canonical SMILES OpenEye OEToolkits 2.0.6 CCN1CCCCC[C@H](C[C@H](NC(=O)c2cccc(c2)C1=O)[C@@H](CNCc3cccc(c3)C(C)C)O)C