Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : GVW    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C35H56N4O7/c1-23(36-31(40)22-39-15-17-46-18-16-39)33(42)38-30(20-24-10-13-28(45-4)14-11-24)34(43)37-29(32(41)35(2,3)44)21-25-9-12-26-7-5-6-8-27(26)19-25/h10-11,13-14,23,25-27,29-30,32,41,44H,5-9,12,15-22H2,1-4H3,(H,36,40)(H,37,43)(H,38,42)/t23-,25-,26-,27-,29-,30-,32+/m0/s1
2 InChIKey InChI 1.03 QCNGAIZJUVCKLV-HUNVPQJGSA-N
3 SMILES CACTVS 3.385 COc1ccc(C[CH](NC(=O)[CH](C)NC(=O)CN2CCOCC2)C(=O)N[CH](C[CH]3CC[CH]4CCCC[CH]4C3)[CH](O)C(C)(C)O)cc1
4 SMILES OpenEye OEToolkits 2.0.6 CC(C(=O)NC(Cc1ccc(cc1)OC)C(=O)NC(CC2CCC3CCCCC3C2)C(C(C)(C)O)O)NC(=O)CN4CCOCC4
5 Canonical SMILES CACTVS 3.385 COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](C[C@H]3CC[C@@H]4CCCC[C@H]4C3)[C@@H](O)C(C)(C)O)cc1
6 Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)OC)C(=O)N[C@@H](CC2CC[C@@H]3CCCC[C@H]3C2)[C@H](C(C)(C)O)O)NC(=O)CN4CCOCC4