Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 0D3    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C15H21N3O3S/c1-10(14(20)17-8-13(16)19)18-15(21)12(9-22)7-11-5-3-2-4-6-11/h2-6,10,12,22H,7-9H2,1H3,(H2,16,19)(H,17,20)(H,18,21)/t10-,12+/m0/s1
2 InChIKey InChI 1.03 AUJQAKJLNYFOHT-CMPLNLGQSA-N
3 SMILES ACDLabs 10.04 O=C(N)CNC(=O)C(NC(=O)C(CS)Cc1ccccc1)C
4 SMILES CACTVS 3.352 C[CH](NC(=O)[CH](CS)Cc1ccccc1)C(=O)NCC(N)=O
5 Canonical SMILES CACTVS 3.352 C[C@@H](NC(=O)[C@@H](CS)Cc1ccccc1)C(=O)NCC(N)=O