Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : GBA    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C10H12BrN5O4/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,13,14)/t3-,5-,6-,9-/m1/s1
2 InChIKey InChI 1.03 VJUPMOPLUQHMLE-UUOKFMHZSA-N
3 SMILES ACDLabs 12.01 c12n(c(Br)nc1c(ncn2)N)C3C(O)C(O)C(CO)O3
4 SMILES CACTVS 3.385 Nc1ncnc2n([CH]3O[CH](CO)[CH](O)[CH]3O)c(Br)nc12
5 SMILES OpenEye OEToolkits 2.0.6 c1nc(c2c(n1)n(c(n2)Br)C3C(C(C(O3)CO)O)O)N
6 Canonical SMILES CACTVS 3.385 Nc1ncnc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(Br)nc12
7 Canonical SMILES OpenEye OEToolkits 2.0.6 c1nc(c2c(n1)n(c(n2)Br)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N