Chemical Components in the PDB

pdbe.org/chem
spacer

PDBeChem : Molecule Descriptors

 Molecule : RXT    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m1/s1
2 InChIKey InChI 1.03 HFNKQEVNSGCOJV-OAHLLOKOSA-N
3 SMILES ACDLabs 12.01 N#CCC(n1ncc(c1)c3ncnc2c3ccn2)C4CCCC4
4 SMILES CACTVS 3.385 N#CC[CH](C1CCCC1)n2cc(cn2)c3ncnc4[nH]ccc34
5 SMILES OpenEye OEToolkits 1.9.2 c1c[nH]c2c1c(ncn2)c3cnn(c3)C(CC#N)C4CCCC4
6 Canonical SMILES CACTVS 3.385 N#CC[C@H](C1CCCC1)n2cc(cn2)c3ncnc4[nH]ccc34
7 Canonical SMILES OpenEye OEToolkits 1.9.2 c1c[nH]c2c1c(ncn2)c3cnn(c3)[C@H](CC#N)C4CCCC4