Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : P7H    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C8H16B10N2O4S2/c19-25(21,22)5-1-3-7-9-8(4-2-6-26(20,23)24)10(7,9)12(7)14(8,10)16(8)13(8,9)11(7,9)15(7,12)17(11,13,16)18(12,14,15)16/h1-6H2,(H2,19,21,22)(H2,20,23,24)
2 InChIKey InChI 1.03 XTUMZYHPWIIDIL-UHFFFAOYSA-N
3 SMILES CACTVS 3.385 N[S](=O)(=O)CCC[C]1234[B]567[B]89%10[B]5%11%12[B]8%13%14[B]9%15%16[B]16%10[B]2%15%17[B]3%18%19[B]47%11[B]%12%13%18[C]%14%16%17%19CCC[S](N)(=O)=O
4 SMILES OpenEye OEToolkits 2.0.7 B1234B567B189B212B33%10B454B656B787C911(B232B715C4%1062CCCS(=O)(=O)N)CCCS(=O)(=O)N
5 Canonical SMILES CACTVS 3.385 N[S](=O)(=O)CCC[C]1234[B]567[B]89%10[B]5%11%12[B]8%13%14[B]9%15%16[B]16%10[B]2%15%17[B]3%18%19[B]47%11[B]%12%13%18[C]%14%16%17%19CCC[S](N)(=O)=O
6 Canonical SMILES OpenEye OEToolkits 2.0.7 B1234B567B189B212B33%10B454B656B787C911(B232B715C4%1062CCCS(=O)(=O)N)CCCS(=O)(=O)N