Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 3WY    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C39H63N5O8/c1-10-25(4)33(43(7)36(47)32(24(2)3)42-38(50)39(6)19-15-20-40-39)30(51-8)23-31(45)44-21-14-18-29(44)34(52-9)26(5)35(46)41-28(37(48)49)22-27-16-12-11-13-17-27/h11-13,16-17,24-26,28-30,32-34,40H,10,14-15,18-23H2,1-9H3,(H,41,46)(H,42,50)(H,48,49)/t25-,26+,28-,29-,30+,32-,33-,34+,39-/m0/s1
2 InChIKey InChI 1.03 IHPVMHRTGNEZNG-SJZZQOMKSA-N
3 SMILES ACDLabs 12.01 O=C(N2C(C(OC)C(C(=O)NC(C(=O)O)Cc1ccccc1)C)CCC2)CC(OC)C(N(C(=O)C(NC(=O)C3(NCCC3)C)C(C)C)C)C(C)CC
4 SMILES CACTVS 3.385 CC[CH](C)[CH]([CH](CC(=O)N1CCC[CH]1[CH](OC)[CH](C)C(=O)N[CH](Cc2ccccc2)C(O)=O)OC)N(C)C(=O)[CH](NC(=O)[C]3(C)CCCN3)C(C)C
5 SMILES OpenEye OEToolkits 1.9.2 CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)NC(Cc2ccccc2)C(=O)O)OC)OC)N(C)C(=O)C(C(C)C)NC(=O)C3(CCCN3)C
6 Canonical SMILES CACTVS 3.385 CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(O)=O)OC)N(C)C(=O)[C@@H](NC(=O)[C@]3(C)CCCN3)C(C)C
7 Canonical SMILES OpenEye OEToolkits 1.9.2 CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@@]3(CCCN3)C