Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : CD7    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C12H19N5O7S/c13-9-1-2-10(16(6-9)7-18)12(20)15-14-11(19)8-3-4-17(5-8)24-25(21,22)23/h7-8,10,13H,1-6H2,(H,14,19)(H,15,20)(H,21,22,23)/b13-9-/t8-,10+/m1/s1
2 InChIKey InChI 1.03 APRDZKRWJZJQAT-NBGMFQDKSA-N
3 SMILES ACDLabs 12.01 O=CN1C(CCC(/C1)=N)C(NNC(=O)C2CCN(OS(=O)(=O)O)C2)=O
4 SMILES CACTVS 3.385 O[S](=O)(=O)ON1CC[CH](C1)C(=O)NNC(=O)[CH]2CCC(=N)CN2C=O
5 SMILES OpenEye OEToolkits 2.0.6 C1CC(=N)CN(C1C(=O)NNC(=O)C2CCN(C2)OS(=O)(=O)O)C=O
6 Canonical SMILES CACTVS 3.385 O[S](=O)(=O)ON1CC[C@H](C1)C(=O)NNC(=O)[C@@H]2CCC(=N)CN2C=O
7 Canonical SMILES OpenEye OEToolkits 2.0.6 [H]/N=C\1/CC[C@H](N(C1)C=O)C(=O)NNC(=O)[C@@H]2CCN(C2)OS(=O)(=O)O