Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : BVR    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C27H36BN2O9S/c1-18(2)15-30(40(35,36)21-10-8-20(9-11-21)28(33)34)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)39-25-17-38-26-22(25)12-13-37-26/h3-11,18,22-26,31,33H,12-17H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
2 InChIKey InChI 1.03 QKKZROKMILDVQY-HEXNFIEUSA-N
3 SMILES CACTVS 3.385 CC(C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[CH]2CO[CH]3OCC[CH]23)[S](=O)(=O)c4ccc(cc4)[B](O)=O
4 SMILES OpenEye OEToolkits 2.0.6 B(=O)(c1ccc(cc1)S(=O)(=O)N(CC(C)C)CC(C(Cc2ccccc2)NC(=O)OC3COC4C3CCO4)O)O
5 Canonical SMILES CACTVS 3.385 CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc(cc4)[B](O)=O
6 Canonical SMILES OpenEye OEToolkits 2.0.6 B(=O)(c1ccc(cc1)S(=O)(=O)N(C[C@H]([C@H](Cc2ccccc2)NC(=O)O[C@H]3CO[C@@H]4[C@H]3CCO4)O)CC(C)C)O