Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : UB2    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C18H28N3O7P/c1-12(2)9-15(17(23)24)20-16(22)13(3)21-29(26,27)11-19-18(25)28-10-14-7-5-4-6-8-14/h4-8,12-13,15H,9-11H2,1-3H3,(H,19,25)(H,20,22)(H,23,24)(H2,21,26,27)/t13-,15-/m0/s1
2 InChIKey InChI 1.03 RFIATXCLWWIOFV-ZFWWWQNUSA-N
3 SMILES ACDLabs 10.04 O=C(O)C(NC(=O)C(NP(=O)(O)CNC(=O)OCc1ccccc1)C)CC(C)C
4 SMILES CACTVS 3.341 CC(C)C[CH](NC(=O)[CH](C)N[P](O)(=O)CNC(=O)OCc1ccccc1)C(O)=O
5 SMILES OpenEye OEToolkits 1.5.0 CC(C)CC(C(=O)O)NC(=O)C(C)NP(=O)(CNC(=O)OCc1ccccc1)O
6 Canonical SMILES CACTVS 3.341 CC(C)C[C@H](NC(=O)[C@H](C)N[P@](O)(=O)CNC(=O)OCc1ccccc1)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](C)N[P@](=O)(CNC(=O)OCc1ccccc1)O