Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : 964    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C19H27N5O5S2/c1-12(25)20-8-10-30-31-11-9-23-17(26)13-2-4-14(5-3-13)24-18(27)15-16(19(28)29)22-7-6-21-15/h6-7,13-14H,2-5,8-11H2,1H3,(H,20,25)(H,23,26)(H,24,27)(H,28,29)/t13-,14+
2 InChIKey InChI 1.03 OMSKFAYIWROESZ-OKILXGFUSA-N
3 SMILES ACDLabs 10.04 O=C(c1nccnc1C(=O)O)NC2CCC(C(=O)NCCSSCCNC(=O)C)CC2
4 SMILES CACTVS 3.341 CC(=O)NCCSSCCNC(=O)[CH]1CC[CH](CC1)NC(=O)c2nccnc2C(O)=O
5 SMILES OpenEye OEToolkits 1.5.0 CC(=O)NCCSSCCNC(=O)C1CCC(CC1)NC(=O)c2c(nccn2)C(=O)O
6 Canonical SMILES CACTVS 3.341 CC(=O)NCCSSCCNC(=O)[C@H]1CC[C@H](CC1)NC(=O)c2nccnc2C(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CC(=O)NCCSSCCNC(=O)C1CCC(CC1)NC(=O)c2c(nccn2)C(=O)O