Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : H7Z    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C21H29N3O2/c1-14-17-8-5-9-18(20(22)25)19(17)21(26)24(14)16-10-12-23(13-11-16)15-6-3-2-4-7-15/h5,8-9,14-16H,2-4,6-7,10-13H2,1H3,(H2,22,25)/t14-/m1/s1
2 InChIKey InChI 1.03 OYGLTKXMFGWXJT-CQSZACIVSA-N
3 SMILES CACTVS 3.385 C[CH]1N(C2CCN(CC2)C3CCCCC3)C(=O)c4c1cccc4C(N)=O
4 SMILES OpenEye OEToolkits 2.0.6 CC1c2cccc(c2C(=O)N1C3CCN(CC3)C4CCCCC4)C(=O)N
5 Canonical SMILES CACTVS 3.385 C[C@H]1N(C2CCN(CC2)C3CCCCC3)C(=O)c4c1cccc4C(N)=O
6 Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@@H]1c2cccc(c2C(=O)N1C3CCN(CC3)C4CCCCC4)C(=O)N