Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : U4C    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C12H14N2O/c15-11-12(6-3-7-13-12)8-9-4-1-2-5-10(9)14-11/h1-2,4-5,13H,3,6-8H2,(H,14,15)/t12-/m0/s1
2 InChIKey InChI 1.06 ABOZUPQQWCLVDB-LBPRGKRZSA-N
3 SMILES ACDLabs 12.01 O=C1Nc2ccccc2CC21CCCN2
4 SMILES CACTVS 3.385 O=C1Nc2ccccc2C[C]13CCCN3
5 SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)CC3(CCCN3)C(=O)N2
6 Canonical SMILES CACTVS 3.385 O=C1Nc2ccccc2C[C@@]13CCCN3
7 Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)C[C@@]3(CCCN3)C(=O)N2