Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : MNO    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C26H32N4O7S/c1-16(2)23(28-24(33)19-11-10-17-7-4-5-8-18(17)13-19)26(35)30-12-6-9-21(30)25(34)27-20(15-31)14-22(32)29-38(3,36)37/h4-5,7-8,10-11,13,15-16,20-21,23H,6,9,12,14H2,1-3H3,(H,27,34)(H,28,33)(H,29,32)/t20-,21-,23-/m0/s1
2 InChIKey InChI 1.03 IGFYXXJBAZZOHF-FUDKSRODSA-N
3 SMILES ACDLabs 10.04 O=C(NC(C=O)CC(=O)NS(=O)(=O)C)C3N(C(=O)C(NC(=O)c2cc1ccccc1cc2)C(C)C)CCC3
4 SMILES CACTVS 3.341 CC(C)[CH](NC(=O)c1ccc2ccccc2c1)C(=O)N3CCC[CH]3C(=O)N[CH](CC(=O)N[S](C)(=O)=O)C=O
5 SMILES OpenEye OEToolkits 1.5.0 CC(C)C(C(=O)N1CCCC1C(=O)NC(CC(=O)NS(=O)(=O)C)C=O)NC(=O)c2ccc3ccccc3c2
6 Canonical SMILES CACTVS 3.341 CC(C)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(=O)N[S](C)(=O)=O)C=O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)NS(=O)(=O)C)C=O)NC(=O)c2ccc3ccccc3c2