Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : LCU    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C14H18N2O/c1-9-2-3-15-8-13(9)16-14(17)6-10-4-11-7-12(11)5-10/h2-3,8,10-12H,4-7H2,1H3,(H,16,17)/t10-,11+,12-
2 InChIKey InChI 1.06 WEHZCBNACMTKKE-ZSBIGDGJSA-N
3 SMILES ACDLabs 12.01 O=C(Nc1cnccc1C)CC1CC2CC2C1
4 SMILES CACTVS 3.385 Cc1ccncc1NC(=O)CC2C[CH]3C[CH]3C2
5 SMILES OpenEye OEToolkits 2.0.7 Cc1ccncc1NC(=O)CC2CC3CC3C2
6 Canonical SMILES CACTVS 3.385 Cc1ccncc1NC(=O)CC2C[C@@H]3C[C@@H]3C2
7 Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccncc1NC(=O)CC2C[C@H]3C[C@H]3C2