Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 0UP    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C24H32FN3O4S/c1-17(2)32-23-12-19(8-9-22(23)29)15-27-11-10-24(14-18(27)3)16-26(4)33(30,31)28(24)21-7-5-6-20(25)13-21/h5-9,12-13,17-18,29H,10-11,14-16H2,1-4H3/t18-,24+/m0/s1
2 InChIKey InChI 1.03 UICGCQDWRACUBV-MHECFPHRSA-N
3 SMILES ACDLabs 12.01 Fc4cccc(N3C1(CCN(C(C)C1)Cc2ccc(O)c(OC(C)C)c2)CN(C)S3(=O)=O)c4
4 SMILES CACTVS 3.370 CC(C)Oc1cc(CN2CC[C]3(C[CH]2C)CN(C)[S](=O)(=O)N3c4cccc(F)c4)ccc1O
5 SMILES OpenEye OEToolkits 1.7.6 CC1CC2(CCN1Cc3ccc(c(c3)OC(C)C)O)CN(S(=O)(=O)N2c4cccc(c4)F)C
6 Canonical SMILES CACTVS 3.370 CC(C)Oc1cc(CN2CC[C@@]3(C[C@@H]2C)CN(C)[S](=O)(=O)N3c4cccc(F)c4)ccc1O
7 Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@H]1C[C@]2(CCN1Cc3ccc(c(c3)OC(C)C)O)CN(S(=O)(=O)N2c4cccc(c4)F)C