Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : MVL    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C8H12N2O4/c11-3-4-5(12)6(13)7(14)8-9-1-2-10(4)8/h1-2,4-7,11-14H,3H2/t4-,5-,6+,7+/m1/s1
2 InChIKey InChI 1.03 RZRDQZQPTISYKY-JWXFUTCRSA-N
3 SMILES ACDLabs 12.01 n1ccn2c1C(O)C(O)C(O)C2CO
4 SMILES CACTVS 3.385 OC[CH]1[CH](O)[CH](O)[CH](O)c2nccn12
5 SMILES OpenEye OEToolkits 1.7.6 c1cn2c(n1)C(C(C(C2CO)O)O)O
6 Canonical SMILES CACTVS 3.385 OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2nccn12
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1cn2c(n1)[C@H]([C@H]([C@@H]([C@H]2CO)O)O)O