Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : QYJ    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C21H21N3O5/c25-17-3-1-2-14-15(17)10-16(20(27)28)18(14)24-19(26)11-4-6-12(7-5-11)22-21(29)23-13-8-9-13/h1-7,13,16,18,25H,8-10H2,(H,24,26)(H,27,28)(H2,22,23,29)/t16-,18+/m0/s1
2 InChIKey InChI 1.03 HULQKGAWTDMSSA-FUHWJXTLSA-N
3 SMILES ACDLabs 12.01 O=C(NC1CC1)Nc1ccc(cc1)C(=O)NC1c2cccc(O)c2CC1C(=O)O
4 SMILES CACTVS 3.385 OC(=O)[CH]1Cc2c(O)cccc2[CH]1NC(=O)c3ccc(NC(=O)NC4CC4)cc3
5 SMILES OpenEye OEToolkits 2.0.7 c1cc2c(c(c1)O)CC(C2NC(=O)c3ccc(cc3)NC(=O)NC4CC4)C(=O)O
6 Canonical SMILES CACTVS 3.385 OC(=O)[C@H]1Cc2c(O)cccc2[C@H]1NC(=O)c3ccc(NC(=O)NC4CC4)cc3
7 Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc2c(c(c1)O)C[C@@H]([C@@H]2NC(=O)c3ccc(cc3)NC(=O)NC4CC4)C(=O)O