Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 0BM    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C22H34N6O4S/c1-33(31,32)26-18(14-16-6-3-2-4-7-16)21(30)28-11-5-8-19(28)20(29)25-15-17-9-12-27(13-10-17)22(23)24/h2-4,6-7,17-19,26H,5,8-15H2,1H3,(H3,23,24)(H,25,29)/t18-,19+/m1/s1
2 InChIKey InChI 1.03 UCVAQBJLJIKTFJ-MOPGFXCFSA-N
3 SMILES ACDLabs 12.01 O=C(NCC1CCN(C(=[N@H])N)CC1)C3N(C(=O)C(NS(=O)(=O)C)Cc2ccccc2)CCC3
4 SMILES CACTVS 3.370 C[S](=O)(=O)N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCC3CCN(CC3)C(N)=N
5 SMILES OpenEye OEToolkits 1.7.2 CS(=O)(=O)NC(Cc1ccccc1)C(=O)N2CCCC2C(=O)NCC3CCN(CC3)C(=N)N
6 Canonical SMILES CACTVS 3.370 C[S](=O)(=O)N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCC3CCN(CC3)C(N)=N
7 Canonical SMILES OpenEye OEToolkits 1.7.2 [H]/N=C(\N)/N1CCC(CC1)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc3ccccc3)NS(=O)(=O)C