Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : 2QA    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C25H30N2O2/c1-15-14-27(20-12-25(2,3)13-21(28)22(15)20)18-10-17-8-9-26-24(29)23(17)19(11-18)16-6-4-5-7-16/h10-11,14,16H,4-9,12-13H2,1-3H3,(H,26,29)
2 InChIKey InChI 1.03 AMWZXPSBURRZMG-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C2NCCc1cc(cc(c12)C3CCCC3)n5c4c(C(=O)CC(C4)(C)C)c(c5)C
4 SMILES CACTVS 3.385 Cc1cn(c2CC(C)(C)CC(=O)c12)c3cc4CCNC(=O)c4c(c3)C5CCCC5
5 SMILES OpenEye OEToolkits 1.7.6 Cc1cn(c2c1C(=O)CC(C2)(C)C)c3cc4c(c(c3)C5CCCC5)C(=O)NCC4
6 Canonical SMILES CACTVS 3.385 Cc1cn(c2CC(C)(C)CC(=O)c12)c3cc4CCNC(=O)c4c(c3)C5CCCC5
7 Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1cn(c2c1C(=O)CC(C2)(C)C)c3cc4c(c(c3)C5CCCC5)C(=O)NCC4