Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : BTN    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1
2 InChIKey InChI 1.03 YBJHBAHKTGYVGT-ZKWXMUAHSA-N
3 SMILES ACDLabs 12.01 O=C1NC2C(SCC2N1)CCCCC(=O)O
4 SMILES CACTVS 3.385 OC(=O)CCCC[CH]1SC[CH]2NC(=O)N[CH]12
5 SMILES OpenEye OEToolkits 1.7.6 C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2
6 Canonical SMILES CACTVS 3.385 OC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12
7 Canonical SMILES OpenEye OEToolkits 1.7.6 C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2