Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : VDW    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p+1/t5-,6-/m0/s1
2 InChIKey InChI 1.03 RWSXRVCMGQZWBV-WDSKDSINSA-O
3 SMILES CACTVS 3.385 [NH3+][CH](CCC(=O)N[CH](CS)C(=O)NCC(O)=O)C(O)=O
4 SMILES OpenEye OEToolkits 2.0.7 C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)[NH3+]
5 Canonical SMILES CACTVS 3.385 [NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O
6 Canonical SMILES OpenEye OEToolkits 2.0.7 C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)[NH3+]