Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : 37A    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C20H21N3O5/c24-19(18-16-11-23(20(25)22-26)12-17(27-16)28-18)21-10-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-9,16-18,26H,10-12H2,(H,21,24)(H,22,25)/t16-,17-,18+/m0/s1
2 InChIKey InChI 1.03 PPLDARNGJSQINK-OKZBNKHCSA-N
3 SMILES ACDLabs 10.04 O=C(N4CC3OC(C(=O)NCc2ccc(c1ccccc1)cc2)C(O3)C4)NO
4 SMILES CACTVS 3.341 ONC(=O)N1C[CH]2O[CH](C1)[CH](O2)C(=O)NCc3ccc(cc3)c4ccccc4
5 SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)c2ccc(cc2)CNC(=O)C3C4CN(CC(O4)O3)C(=O)NO
6 Canonical SMILES CACTVS 3.341 ONC(=O)N1C[C@H]2O[C@@H](C1)[C@@H](O2)C(=O)NCc3ccc(cc3)c4ccccc4
7 Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)c2ccc(cc2)CNC(=O)[C@H]3[C@@H]4CN(C[C@@H](O4)O3)C(=O)NO