Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : R0D    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C21H19ClN2O3/c22-14-5-6-16-15(11-14)21(13-23-16)7-9-24(10-8-21)20(25)19-12-26-17-3-1-2-4-18(17)27-19/h1-6,11,13,19H,7-10,12H2/t19-/m1/s1
2 InChIKey InChI 1.03 FORRKPPZDDUANL-LJQANCHMSA-N
3 SMILES ACDLabs 12.01 C3CC2(c1cc(Cl)ccc1N=C2)CCN3C(C5COc4ccccc4O5)=O
4 SMILES CACTVS 3.385 Clc1ccc2N=CC3(CCN(CC3)C(=O)[CH]4COc5ccccc5O4)c2c1
5 SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)OCC(O2)C(=O)N3CCC4(CC3)C=Nc5c4cc(cc5)Cl
6 Canonical SMILES CACTVS 3.385 Clc1ccc2N=CC3(CCN(CC3)C(=O)[C@H]4COc5ccccc5O4)c2c1
7 Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)OC[C@@H](O2)C(=O)N3CCC4(CC3)C=Nc5c4cc(cc5)Cl