Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 21B    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3
2 InChIKey InChI 1.03 PHVGLTMQBUFIQQ-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 c3cc2c(/C(c1c(cccc1)CC2)=C/CCNC)cc3
4 SMILES CACTVS 3.385 CNCCC=C1c2ccccc2CCc3ccccc13
5 SMILES OpenEye OEToolkits 1.7.6 CNCCC=C1c2ccccc2CCc3c1cccc3
6 Canonical SMILES CACTVS 3.385 CNCCC=C1c2ccccc2CCc3ccccc13
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CNCCC=C1c2ccccc2CCc3c1cccc3