Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : NGC    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C11H19NO10/c13-2-5(16)8(18)9-7(12-6(17)3-14)4(15)1-11(21,22-9)10(19)20/h4-5,7-9,13-16,18,21H,1-3H2,(H,12,17)(H,19,20)/t4-,5+,7+,8+,9+,11+/m0/s1
2 InChIKey InChI 1.03 FDJKUWYYUZCUJX-VTERZIIISA-N
3 SMILES ACDLabs 12.01 O=C(O)C1(O)OC(C(NC(=O)CO)C(O)C1)C(O)C(O)CO
4 SMILES CACTVS 3.370 OC[CH](O)[CH](O)[CH]1O[C](O)(C[CH](O)[CH]1NC(=O)CO)C(O)=O
5 SMILES OpenEye OEToolkits 1.7.2 C1C(C(C(OC1(C(=O)O)O)C(C(CO)O)O)NC(=O)CO)O
6 Canonical SMILES CACTVS 3.370 OC[C@@H](O)[C@@H](O)[C@@H]1O[C@](O)(C[C@H](O)[C@H]1NC(=O)CO)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.7.2 C1[C@@H]([C@H]([C@@H](O[C@]1(C(=O)O)O)[C@@H]([C@@H](CO)O)O)NC(=O)CO)O