Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : HCT    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C7H10O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h4H,1-3H2,(H,8,9)(H,10,11)(H,12,13)/t4-/m1/s1
2 InChIKey InChI 1.03 LOGBRYZYTBQBTB-SCSAIBSYSA-N
3 SMILES ACDLabs 10.04 O=C(O)CCC(C(=O)O)CC(=O)O
4 SMILES CACTVS 3.341 OC(=O)CC[CH](CC(O)=O)C(O)=O
5 SMILES OpenEye OEToolkits 1.5.0 C(CC(=O)O)C(CC(=O)O)C(=O)O
6 Canonical SMILES CACTVS 3.341 OC(=O)CC[C@H](CC(O)=O)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 C(CC(=O)O)[C@H](CC(=O)O)C(=O)O