Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : 53L    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C17H18N4O6/c1-8-7-20-12-4-3-11(21(25)26)5-10(12)6-17(13(20)9(2)27-8)14(22)18-16(24)19-15(17)23/h3-5,8-9,13H,6-7H2,1-2H3,(H2,18,19,22,23,24)/t8-,9+,13-/m1/s1
2 InChIKey InChI 1.03 DJZPHYIXNUOVJU-VYUIOLGVSA-N
3 SMILES ACDLabs 12.01 C13C(OC(CN1c2ccc(N(=O)=O)cc2CC34C(O)=NC(NC4=O)=O)C)C
4 SMILES CACTVS 3.385 C[CH]1CN2[CH]([CH](C)O1)[C]3(Cc4cc(ccc24)[N](=O)=O)C(=O)NC(=O)N=C3O
5 SMILES OpenEye OEToolkits 1.9.2 CC1CN2c3ccc(cc3CC4(C2C(O1)C)C(=O)NC(=O)N=C4O)N(=O)=O
6 Canonical SMILES CACTVS 3.385 C[C@@H]1CN2[C@H]([C@H](C)O1)[C@]3(Cc4cc(ccc24)[N](=O)=O)C(=O)NC(=O)N=C3O
7 Canonical SMILES OpenEye OEToolkits 1.9.2 C[C@@H]1CN2c3ccc(cc3C[C@@]4([C@H]2[C@@H](O1)C)C(=O)NC(=O)N=C4O)N(=O)=O