Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : A1AP2    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C9H11N3O2S/c13-8-2-1-6(3-10-8)12-9(14)7-4-15-5-11-7/h4-6H,1-3H2,(H,10,13)(H,12,14)/t6-/m0/s1
2 InChIKey InChI 1.06 MTDCJLXPYPQTPX-LURJTMIESA-N
3 SMILES ACDLabs 12.01 O=C(NC1CCC(=O)NC1)c1cscn1
4 SMILES CACTVS 3.385 O=C1CC[CH](CN1)NC(=O)c2cscn2
5 SMILES OpenEye OEToolkits 2.0.7 c1c(ncs1)C(=O)NC2CCC(=O)NC2
6 Canonical SMILES CACTVS 3.385 O=C1CC[C@@H](CN1)NC(=O)c2cscn2
7 Canonical SMILES OpenEye OEToolkits 2.0.7 c1c(ncs1)C(=O)N[C@H]2CCC(=O)NC2