Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : XTJ    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C21H28FN3O5/c22-16-3-1-2-14(8-16)12-30-21(29)25-18(9-13-4-5-13)20(28)24-17(11-26)10-15-6-7-23-19(15)27/h1-3,8,13,15,17-18,26H,4-7,9-12H2,(H,23,27)(H,24,28)(H,25,29)/t15-,17-,18-/m0/s1
2 InChIKey InChI 1.03 ZGWMPLGBRIXUDR-SZMVWBNQSA-N
3 SMILES ACDLabs 12.01 C3(=O)C(CC(CO)NC(C(CC1CC1)NC(=O)OCc2cccc(c2)F)=O)CCN3
4 SMILES CACTVS 3.385 OC[CH](C[CH]1CCNC1=O)NC(=O)[CH](CC2CC2)NC(=O)OCc3cccc(F)c3
5 SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)F)COC(=O)NC(CC2CC2)C(=O)NC(CC3CCNC3=O)CO
6 Canonical SMILES CACTVS 3.385 OC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2CC2)NC(=O)OCc3cccc(F)c3
7 Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)F)COC(=O)N[C@@H](CC2CC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)CO