Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : NJG    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C30H42N2O9S/c1-3-20(2)16-32(42(37,38)23-11-9-22(10-12-23)27(35)18-33)17-26(34)25(15-21-7-5-4-6-8-21)31-30(36)41-28-19-40-29-24(28)13-14-39-29/h4-12,20,24-29,33-35H,3,13-19H2,1-2H3,(H,31,36)/t20-,24-,25-,26+,27-,28-,29+/m0/s1
2 InChIKey InChI 1.03 ZFBZVUBZCNSMDT-XXHYDFKDSA-N
3 SMILES ACDLabs 12.01 C(C(Cc1ccccc1)NC(OC2C3C(OC2)OCC3)=O)(CN(CC(C)CC)S(c4ccc(cc4)C(CO)O)(=O)=O)O
4 SMILES CACTVS 3.385 CC[CH](C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[CH]2CO[CH]3OCC[CH]23)[S](=O)(=O)c4ccc(cc4)[CH](O)CO
5 SMILES OpenEye OEToolkits 2.0.7 CCC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc(cc4)C(CO)O
6 Canonical SMILES CACTVS 3.385 CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc(cc4)[C@@H](O)CO
7 Canonical SMILES OpenEye OEToolkits 2.0.7 CC[C@H](C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)[C@H](CO)O