Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : D0Z    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C26H40N4O9S/c1-40(38,39)30-20(6-2-5-13-27)22(32)28-16-18(23(33)34)15-26(11-3-4-12-26)25(37)29-21(24(35)36)14-17-7-9-19(31)10-8-17/h7-10,18,20-21,30-31H,2-6,11-16,27H2,1H3,(H,28,32)(H,29,37)(H,33,34)(H,35,36)/t18-,20-,21-/m0/s1
2 InChIKey InChI 1.03 LPUDGHQMOAHMMF-JBACZVJFSA-N
3 SMILES CACTVS 3.385 C[S](=O)(=O)N[CH](CCCCN)C(=O)NC[CH](CC1(CCCC1)C(=O)N[CH](Cc2ccc(O)cc2)C(O)=O)C(O)=O
4 SMILES OpenEye OEToolkits 2.0.6 CS(=O)(=O)NC(CCCCN)C(=O)NCC(CC1(CCCC1)C(=O)NC(Cc2ccc(cc2)O)C(=O)O)C(=O)O
5 Canonical SMILES CACTVS 3.385 C[S](=O)(=O)N[C@@H](CCCCN)C(=O)NC[C@H](CC1(CCCC1)C(=O)N[C@@H](Cc2ccc(O)cc2)C(O)=O)C(O)=O
6 Canonical SMILES OpenEye OEToolkits 2.0.6 CS(=O)(=O)N[C@@H](CCCCN)C(=O)NC[C@H](CC1(CCCC1)C(=O)N[C@@H](Cc2ccc(cc2)O)C(=O)O)C(=O)O