Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 5VP    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C19H14ClN3OS/c20-19-22-17(21-10-12-6-8-14(24)9-7-12)16-15(11-25-18(16)23-19)13-4-2-1-3-5-13/h1-9,11,24H,10H2,(H,21,22,23)
2 InChIKey InChI 1.03 NNBAZKOESMUGEL-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 Oc1ccc(cc1)CNc1nc(Cl)nc2scc(c12)c1ccccc1
4 SMILES CACTVS 3.385 Oc1ccc(CNc2nc(Cl)nc3scc(c4ccccc4)c23)cc1
5 SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)c2csc3c2c(nc(n3)Cl)NCc4ccc(cc4)O
6 Canonical SMILES CACTVS 3.385 Oc1ccc(CNc2nc(Cl)nc3scc(c4ccccc4)c23)cc1
7 Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)c2csc3c2c(nc(n3)Cl)NCc4ccc(cc4)O