Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : BDU    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C25H30N2O9/c1-14(28)27-20-18(29)12-25(35-2,24(33)34)36-22(20)21(31)19(30)13-26-23(32)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-11,18-22,29-31H,12-13H2,1-2H3,(H,26,32)(H,27,28)(H,33,34)/t18-,19+,20+,21+,22+,25+/m0/s1
2 InChIKey InChI 1.03 WBWCOQWBSRYCDR-TUTCKEIYSA-N
3 SMILES ACDLabs 10.04 O=C(c2ccc(c1ccccc1)cc2)NCC(O)C(O)C3OC(OC)(C(=O)O)CC(O)C3NC(=O)C
4 SMILES CACTVS 3.341 CO[C]1(C[CH](O)[CH](NC(C)=O)[CH](O1)[CH](O)[CH](O)CNC(=O)c2ccc(cc2)c3ccccc3)C(O)=O
5 SMILES OpenEye OEToolkits 1.5.0 CC(=O)NC1C(CC(OC1C(C(CNC(=O)c2ccc(cc2)c3ccccc3)O)O)(C(=O)O)OC)O
6 Canonical SMILES CACTVS 3.341 CO[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@H](O)CNC(=O)c2ccc(cc2)c3ccccc3)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CNC(=O)c2ccc(cc2)c3ccccc3)O)O)(C(=O)O)OC)O