Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : KXV    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C15H17N3O5S/c1-23-12-5-8(2-3-11(12)19)4-10-15(22)18(6-13(20)21)14(17-10)9(16)7-24/h2-5,9,19,24H,6-7,16H2,1H3,(H,20,21)/b10-4-/t9-/m0/s1
2 InChIKey InChI 1.03 FYVOFWNKVHJCRZ-SGRPLGENSA-N
3 SMILES ACDLabs 12.01 NC(CS)C=1N(CC(=O)O)C(=O)C(N=1)=[C@H]c2ccc(c(c2)OC)O
4 SMILES CACTVS 3.385 COc1cc(ccc1O)C=C2N=C([CH](N)CS)N(CC(O)=O)C2=O
5 SMILES OpenEye OEToolkits 2.0.7 COc1cc(ccc1O)C=C2C(=O)N(C(=N2)C(CS)N)CC(=O)O
6 Canonical SMILES CACTVS 3.385 COc1cc(ccc1O)\C=C2/N=C([C@@H](N)CS)N(CC(O)=O)C2=O
7 Canonical SMILES OpenEye OEToolkits 2.0.7 COc1cc(ccc1O)/C=C\2/C(=O)N(C(=N2)[C@H](CS)N)CC(=O)O