Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : D5I    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C17H21N3O2/c21-15(14-1-3-18-4-2-14)19-20-16(22)17-8-11-5-12(9-17)7-13(6-11)10-17/h1-4,11-13H,5-10H2,(H,19,21)(H,20,22)/t11-,12+,13-,17-
2 InChIKey InChI 1.03 VXKCGGYPMLXZKG-FBBPANFNSA-N
3 SMILES ACDLabs 12.01 O=C(NNC(=O)C13CC2CC(C1)CC(C2)C3)c4ccncc4
4 SMILES CACTVS 3.385 O=C(NNC(=O)C12CC3CC(CC(C3)C1)C2)c4ccncc4
5 SMILES OpenEye OEToolkits 1.7.6 c1cnccc1C(=O)NNC(=O)C23CC4CC(C2)CC(C4)C3
6 Canonical SMILES CACTVS 3.385 O=C(NNC(=O)C12CC3CC(CC(C3)C1)C2)c4ccncc4
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1cnccc1C(=O)NNC(=O)C23CC4CC(C2)CC(C4)C3