Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : MXS    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C16H19N3O7S/c1-16(2,27(24)25)12(14(21)22)18-13-9(8-20)6-11-7-10(4-5-19(11)13)17-15(23)26-3/h4-8,12,18H,1-3H3,(H,17,23)(H,21,22)(H,24,25)/t12-/m0/s1
2 InChIKey InChI 1.03 NSEWARQIMLZRTO-LBPRGKRZSA-N
3 SMILES ACDLabs 10.04 O=C(O)C(Nc2c(cc1cc(ccn12)NC(=O)OC)C=O)C(S(=O)O)(C)C
4 SMILES CACTVS 3.341 COC(=O)Nc1ccn2c(N[CH](C(O)=O)C(C)(C)[S](O)=O)c(C=O)cc2c1
5 SMILES OpenEye OEToolkits 1.5.0 CC(C)(C(C(=O)O)Nc1c(cc2n1ccc(c2)NC(=O)OC)C=O)S(=O)O
6 Canonical SMILES CACTVS 3.341 COC(=O)Nc1ccn2c(N[C@@H](C(O)=O)C(C)(C)[S@@](O)=O)c(C=O)cc2c1
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)([C@H](C(=O)O)Nc1c(cc2n1ccc(c2)NC(=O)OC)C=O)[S@](=O)O