Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : URI    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1
2 InChIKey InChI 1.03 DRTQHJPVMGBUCF-XVFCMESISA-N
3 SMILES ACDLabs 10.04 O=C1NC(=O)N(C=C1)C2OC(C(O)C2O)CO
4 SMILES CACTVS 3.341 OC[CH]1O[CH]([CH](O)[CH]1O)N2C=CC(=O)NC2=O
5 SMILES OpenEye OEToolkits 1.5.0 C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O
6 Canonical SMILES CACTVS 3.341 OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=O)NC2=O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O