Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : LOR    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C16H18ClN3O4/c17-10-6-7-11(19-14(10)16(23)24)12(8-21)20-15(22)13(18)9-4-2-1-3-5-9/h1-5,8,10-13H,6-7,18H2,(H,20,22)(H,23,24)/t10-,11+,12+,13+/m0/s1
2 InChIKey InChI 1.03 DRTWKGBDHBOYMS-UMSGYPCISA-N
3 SMILES ACDLabs 12.01 O=C(O)C2=NC(C(NC(=O)C(c1ccccc1)N)C=O)CCC2Cl
4 SMILES CACTVS 3.370 N[CH](C(=O)N[CH](C=O)[CH]1CC[CH](Cl)C(=N1)C(O)=O)c2ccccc2
5 SMILES OpenEye OEToolkits 1.7.2 c1ccc(cc1)C(C(=O)NC(C=O)C2CCC(C(=N2)C(=O)O)Cl)N
6 Canonical SMILES CACTVS 3.370 N[C@@H](C(=O)N[C@H](C=O)[C@H]1CC[C@H](Cl)C(=N1)C(O)=O)c2ccccc2
7 Canonical SMILES OpenEye OEToolkits 1.7.2 c1ccc(cc1)[C@H](C(=O)N[C@H](C=O)[C@H]2CCC(C(=N2)C(=O)O)Cl)N