Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : R64    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C23H24N4O3/c1-16-20-18(29-13-5-10-25-15-17-6-4-9-24-14-17)7-3-8-19(20)30-22(16)21(28)23-26-11-12-27(23)2/h3-4,6-9,11-12,14,25H,5,10,13,15H2,1-2H3
2 InChIKey InChI 1.03 VZBQJKIOAOUYJL-UHFFFAOYSA-N
3 SMILES ACDLabs 10.04 O=C(c1nccn1C)c4oc3cccc(OCCCNCc2cccnc2)c3c4C
4 SMILES CACTVS 3.341 Cn1ccnc1C(=O)c2oc3cccc(OCCCNCc4cccnc4)c3c2C
5 SMILES OpenEye OEToolkits 1.5.0 Cc1c2c(cccc2OCCCNCc3cccnc3)oc1C(=O)c4nccn4C
6 Canonical SMILES CACTVS 3.341 Cn1ccnc1C(=O)c2oc3cccc(OCCCNCc4cccnc4)c3c2C
7 Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1c2c(cccc2OCCCNCc3cccnc3)oc1C(=O)c4nccn4C