Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : RRP    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C20H19ClN4O3S2/c21-16-5-4-14-9-19(29-17(14)10-16)30(27,28)25-7-6-24(18(26)12-25)11-13-2-1-3-15(8-13)20(22)23/h1-5,8-10H,6-7,11-12H2,(H3,22,23)
2 InChIKey InChI 1.03 PRMSFVUWLBPPLY-UHFFFAOYSA-N
3 SMILES ACDLabs 10.04 O=C2N(Cc1cc(C(=[N@H])N)ccc1)CCN(C2)S(=O)(=O)c4sc3cc(Cl)ccc3c4
4 SMILES CACTVS 3.341 NC(=N)c1cccc(CN2CCN(CC2=O)[S](=O)(=O)c3sc4cc(Cl)ccc4c3)c1
5 SMILES OpenEye OEToolkits 1.5.0 c1cc(cc(c1)C(=N)N)CN2CCN(CC2=O)S(=O)(=O)c3cc4ccc(cc4s3)Cl
6 Canonical SMILES CACTVS 3.341 NC(=N)c1cccc(CN2CCN(CC2=O)[S](=O)(=O)c3sc4cc(Cl)ccc4c3)c1
7 Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(cc(c1)C(=N)N)CN2CC[N@@](CC2=O)S(=O)(=O)c3cc4ccc(cc4s3)Cl