Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : O0A    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C28H26N4O2/c1-17-12-14-20(15-13-17)24-23-19(3)31-32(22-10-5-4-6-11-22)26(23)30-28(34)25(24)29-27(33)21-9-7-8-18(2)16-21/h4-16,24-25H,1-3H3,(H,29,33)(H,30,34)/t24-,25-/m0/s1
2 InChIKey InChI 1.03 WMAFBTHYXHDENE-DQEYMECFSA-N
3 SMILES ACDLabs 12.01 c5c(C2C(NC(c1cc(ccc1)C)=O)C(Nc3c2c(nn3c4ccccc4)C)=O)ccc(c5)C
4 SMILES CACTVS 3.385 Cc1ccc(cc1)[CH]2[CH](NC(=O)c3cccc(C)c3)C(=O)Nc4n(nc(C)c24)c5ccccc5
5 SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(cc1)C2c3c(nn(c3NC(=O)C2NC(=O)c4cccc(c4)C)c5ccccc5)C
6 Canonical SMILES CACTVS 3.385 Cc1ccc(cc1)[C@@H]2[C@H](NC(=O)c3cccc(C)c3)C(=O)Nc4n(nc(C)c24)c5ccccc5
7 Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(cc1)[C@H]2c3c(nn(c3NC(=O)[C@H]2NC(=O)c4cccc(c4)C)c5ccccc5)C