Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 0UQ    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C24H32FN3O3S/c1-18(2)31-23-10-5-7-20(13-23)16-27-12-11-24(15-19(27)3)17-26(4)32(29,30)28(24)22-9-6-8-21(25)14-22/h5-10,13-14,18-19H,11-12,15-17H2,1-4H3/t19-,24+/m0/s1
2 InChIKey InChI 1.03 CVPXZTQJPHYLAQ-YADARESESA-N
3 SMILES ACDLabs 12.01 Fc4cccc(N3C1(CCN(C(C)C1)Cc2cccc(OC(C)C)c2)CN(C)S3(=O)=O)c4
4 SMILES CACTVS 3.370 CC(C)Oc1cccc(CN2CC[C]3(C[CH]2C)CN(C)[S](=O)(=O)N3c4cccc(F)c4)c1
5 SMILES OpenEye OEToolkits 1.7.6 CC1CC2(CCN1Cc3cccc(c3)OC(C)C)CN(S(=O)(=O)N2c4cccc(c4)F)C
6 Canonical SMILES CACTVS 3.370 CC(C)Oc1cccc(CN2CC[C@@]3(C[C@@H]2C)CN(C)[S](=O)(=O)N3c4cccc(F)c4)c1
7 Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@H]1C[C@]2(CCN1Cc3cccc(c3)OC(C)C)CN(S(=O)(=O)N2c4cccc(c4)F)C