Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : 3YO    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C27H24FN7O2S/c1-15-18(7-8-19(28)25(15)30-27(37)23-11-16-5-3-4-6-22(16)38-23)20-13-21(26(36)32-31-20)29-24-12-17-14-34(2)9-10-35(17)33-24/h3-8,11-13H,9-10,14H2,1-2H3,(H,30,37)(H,32,36)(H,29,31,33)
2 InChIKey InChI 1.03 MZSDTUIZKGUVHK-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C3C(Nc1nn2c(c1)CN(C)CC2)=CC(=NN3)c4c(c(c(F)cc4)NC(=O)c6sc5ccccc5c6)C
4 SMILES CACTVS 3.385 CN1CCn2nc(NC3=CC(=NNC3=O)c4ccc(F)c(NC(=O)c5sc6ccccc6c5)c4C)cc2C1
5 SMILES OpenEye OEToolkits 1.7.6 Cc1c(ccc(c1NC(=O)c2cc3ccccc3s2)F)C4=NNC(=O)C(=C4)Nc5cc6n(n5)CCN(C6)C
6 Canonical SMILES CACTVS 3.385 CN1CCn2nc(NC3=CC(=NNC3=O)c4ccc(F)c(NC(=O)c5sc6ccccc6c5)c4C)cc2C1
7 Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1c(ccc(c1NC(=O)c2cc3ccccc3s2)F)C4=NNC(=O)C(=C4)Nc5cc6n(n5)CCN(C6)C