Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : HJ5    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C24H30N3O4P/c1-2-9-20(17-32(30,31)22(25)15-14-18-10-5-3-6-11-18)24(29)27-21(23(26)28)16-19-12-7-4-8-13-19/h1,3-8,10-13,20-22H,9,14-17,25H2,(H2,26,28)(H,27,29)(H,30,31)/p+2/t20-,21+,22-/m1/s1
2 InChIKey InChI 1.03 QCPJTEUURKCRNT-BHIFYINESA-P
3 SMILES CACTVS 3.385 [NH3+][CH](CCc1ccccc1)[P](O)(=O)C[CH](CC#C)C(=O)N[CH](Cc2ccccc2)C([NH3+])=O
4 SMILES OpenEye OEToolkits 2.0.6 C#CCC(CP(=O)(C(CCc1ccccc1)[NH3+])O)C(=O)NC(Cc2ccccc2)C(=O)[NH3+]
5 Canonical SMILES CACTVS 3.385 [NH3+][C@@H](CCc1ccccc1)[P](O)(=O)C[C@@H](CC#C)C(=O)N[C@@H](Cc2ccccc2)C([NH3+])=O
6 Canonical SMILES OpenEye OEToolkits 2.0.6 C#CC[C@H](CP(=O)([C@H](CCc1ccccc1)[NH3+])O)C(=O)N[C@@H](Cc2ccccc2)C(=O)[NH3+]