Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 9R3    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C29H27Cl2N3O4S/c30-20-5-2-6-21(31)24(20)25-19(27(38-33-25)15-7-8-15)14-37-26-17-3-1-4-18(26)13-34(12-17)29-32-22-10-9-16(28(35)36)11-23(22)39-29/h2,5-6,9-11,15,17-18,26H,1,3-4,7-8,12-14H2,(H,35,36)/t17-,18+,26-
2 InChIKey InChI 1.03 LRGRHLPTAIKGDV-JSCPRHNGSA-N
3 SMILES ACDLabs 12.01 OC(c1cc2c(cc1)nc(s2)N3CC4C(C(C3)CCC4)OCc5c(onc5c6c(cccc6Cl)Cl)C7CC7)=O
4 SMILES CACTVS 3.385 OC(=O)c1ccc2nc(sc2c1)N3C[CH]4CCC[CH](C3)[CH]4OCc5c(onc5c6c(Cl)cccc6Cl)C7CC7
5 SMILES OpenEye OEToolkits 2.0.6 c1cc(c(c(c1)Cl)c2c(c(on2)C3CC3)COC4C5CCCC4CN(C5)c6nc7ccc(cc7s6)C(=O)O)Cl
6 Canonical SMILES CACTVS 3.385 OC(=O)c1ccc2nc(sc2c1)N3C[C@H]4CCC[C@@H](C3)[C@@H]4OCc5c(onc5c6c(Cl)cccc6Cl)C7CC7
7 Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(c(c(c1)Cl)c2c(c(on2)C3CC3)COC4[C@@H]5CCC[C@H]4CN(C5)c6nc7ccc(cc7s6)C(=O)O)Cl