Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : SRO    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2
2 InChIKey InChI 1.03 QZAYGJVTTNCVMB-UHFFFAOYSA-N
3 SMILES ACDLabs 10.04 Oc1cc2c(cc1)ncc2CCN
4 SMILES CACTVS 3.341 NCCc1c[nH]c2ccc(O)cc12
5 SMILES OpenEye OEToolkits 1.5.0 c1cc2c(cc1O)c(c[nH]2)CCN
6 Canonical SMILES CACTVS 3.341 NCCc1c[nH]c2ccc(O)cc12
7 Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc2c(cc1O)c(c[nH]2)CCN