Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 3V6    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C15H22Cl2N2O5/c1-5-4-7(20)8-9(10(5)21)11(19-12(22)6(2)18)15(3,14(16)17)24-13(8)23/h5-6,9-11,14,20-21H,4,18H2,1-3H3,(H,19,22)/t5-,6+,9+,10+,11-,15+/m1/s1
2 InChIKey InChI 1.03 RREHSYIRMHYJHY-RQGKCFPDSA-N
3 SMILES ACDLabs 12.01 ClC(Cl)C2(OC(=O)C1=C(O)CC(C(O)C1C2NC(=O)C(N)C)C)C
4 SMILES CACTVS 3.385 C[CH](N)C(=O)N[CH]1[CH]2[CH](O)[CH](C)CC(=C2C(=O)O[C]1(C)C(Cl)Cl)O
5 SMILES OpenEye OEToolkits 1.9.2 CC1CC(=C2C(C1O)C(C(OC2=O)(C)C(Cl)Cl)NC(=O)C(C)N)O
6 Canonical SMILES CACTVS 3.385 C[C@H](N)C(=O)N[C@@H]1[C@@H]2[C@@H](O)[C@H](C)CC(=C2C(=O)O[C@]1(C)C(Cl)Cl)O
7 Canonical SMILES OpenEye OEToolkits 1.9.2 C[C@@H]1CC(=C2[C@@H]([C@H]1O)[C@H]([C@@](OC2=O)(C)C(Cl)Cl)NC(=O)[C@H](C)N)O