Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : Q1S    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C20H21N5O2/c1-23-10-12-24(13-11-23)19-7-6-16(25(26)27)14-18(19)22-20-17-5-3-2-4-15(17)8-9-21-20/h2-9,14H,10-13H2,1H3,(H,21,22)
2 InChIKey InChI 1.03 BAIHXTXZZNBSED-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 c4(Nc1cc([N+]([O-])=O)ccc1N2CCN(CC2)C)c3ccccc3ccn4
4 SMILES CACTVS 3.385 CN1CCN(CC1)c2ccc(cc2Nc3nccc4ccccc34)[N+]([O-])=O
5 SMILES OpenEye OEToolkits 2.0.7 CN1CCN(CC1)c2ccc(cc2Nc3c4ccccc4ccn3)[N+](=O)[O-]
6 Canonical SMILES CACTVS 3.385 CN1CCN(CC1)c2ccc(cc2Nc3nccc4ccccc34)[N+]([O-])=O
7 Canonical SMILES OpenEye OEToolkits 2.0.7 CN1CCN(CC1)c2ccc(cc2Nc3c4ccccc4ccn3)[N+](=O)[O-]