Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : RQR    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C13H11N3O3S/c17-11(16-8-2-1-7(5-8)13(18)19)10-9-3-4-20-12(9)15-6-14-10/h1-4,6-8H,5H2,(H,16,17)(H,18,19)/t7-,8+/m1/s1
2 InChIKey InChI 1.06 QXCOOMUNLBGYCR-SFYZADRCSA-N
3 SMILES ACDLabs 12.01 O=C(O)C1C=CC(C1)NC(=O)c1ncnc2sccc12
4 SMILES CACTVS 3.385 OC(=O)[CH]1C[CH](NC(=O)c2ncnc3sccc23)C=C1
5 SMILES OpenEye OEToolkits 2.0.7 c1csc2c1c(ncn2)C(=O)NC3CC(C=C3)C(=O)O
6 Canonical SMILES CACTVS 3.385 OC(=O)[C@H]1C[C@@H](NC(=O)c2ncnc3sccc23)C=C1
7 Canonical SMILES OpenEye OEToolkits 2.0.7 c1csc2c1c(ncn2)C(=O)N[C@@H]3C[C@@H](C=C3)C(=O)O