Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 0GO    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C33H48N4O3/c1-5-17-36-18-10-15-33(36)16-19-37(32(33)40)25(4)31(39)35-29(21-26-11-7-6-8-12-26)30(38)23-34-22-27-13-9-14-28(20-27)24(2)3/h6-9,11-14,20,24-25,29-30,34,38H,5,10,15-19,21-23H2,1-4H3,(H,35,39)/t25-,29-,30+,33-/m0/s1
2 InChIKey InChI 1.03 MOXAMLWWFJKUEH-XGZLTPBASA-N
3 SMILES ACDLabs 12.01 O=C(NC(Cc1ccccc1)C(O)CNCc2cccc(c2)C(C)C)C(N4C(=O)C3(N(CCC3)CCC)CC4)C
4 SMILES CACTVS 3.370 CCCN1CCC[C]12CCN([CH](C)C(=O)N[CH](Cc3ccccc3)[CH](O)CNCc4cccc(c4)C(C)C)C2=O
5 SMILES OpenEye OEToolkits 1.7.6 CCCN1CCCC12CCN(C2=O)C(C)C(=O)NC(Cc3ccccc3)C(CNCc4cccc(c4)C(C)C)O
6 Canonical SMILES CACTVS 3.370 CCCN1CCC[C@@]12CCN([C@@H](C)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc4cccc(c4)C(C)C)C2=O
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CCCN1CCC[C@@]12CCN(C2=O)[C@@H](C)C(=O)N[C@@H](Cc3ccccc3)[C@@H](CNCc4cccc(c4)C(C)C)O