Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 7Y2    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C26H40N4O6/c1-25(2,3)14-20(22(33)28-19(15-31)13-18-11-12-27-21(18)32)29-23(34)26(4,5)30-24(35)36-16-17-9-7-6-8-10-17/h6-10,18-20,31H,11-16H2,1-5H3,(H,27,32)(H,28,33)(H,29,34)(H,30,35)/t18-,19-,20-/m0/s1
2 InChIKey InChI 1.03 IGYKFNIEXCKNFT-UFYCRDLUSA-N
3 SMILES ACDLabs 12.01 O=C(OCc1ccccc1)NC(C)(C)C(=O)NC(CC(C)(C)C)C(=O)NC(CC1CCNC1=O)CO
4 SMILES CACTVS 3.385 CC(C)(C)C[CH](NC(=O)C(C)(C)NC(=O)OCc1ccccc1)C(=O)N[CH](CO)C[CH]2CCNC2=O
5 SMILES OpenEye OEToolkits 2.0.7 CC(C)(C)CC(C(=O)NC(CC1CCNC1=O)CO)NC(=O)C(C)(C)NC(=O)OCc2ccccc2
6 Canonical SMILES CACTVS 3.385 CC(C)(C)C[C@H](NC(=O)C(C)(C)NC(=O)OCc1ccccc1)C(=O)N[C@H](CO)C[C@@H]2CCNC2=O
7 Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)CO)NC(=O)C(C)(C)NC(=O)OCc2ccccc2