Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 6AO    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C19H23N3O/c1-2-18(21)19(23)22-17(13-20)12-14-8-10-16(11-9-14)15-6-4-3-5-7-15/h3-11,13,17-18,20H,2,12,21H2,1H3,(H,22,23)/b20-13+/t17-,18-/m0/s1
2 InChIKey InChI 1.03 ZXBGAEQZJOOPGZ-XYLSPAALSA-N
3 SMILES ACDLabs 12.01 O=C(NC(C=[N@H])Cc1ccc(cc1)c2ccccc2)C(N)CC
4 SMILES CACTVS 3.385 CC[CH](N)C(=O)N[CH](Cc1ccc(cc1)c2ccccc2)C=N
5 SMILES OpenEye OEToolkits 1.9.2 CCC(C(=O)NC(Cc1ccc(cc1)c2ccccc2)C=N)N
6 Canonical SMILES CACTVS 3.385 CC[C@H](N)C(=O)N[C@@H](Cc1ccc(cc1)c2ccccc2)C=N
7 Canonical SMILES OpenEye OEToolkits 1.9.2 [H]/N=C/[C@H](Cc1ccc(cc1)c2ccccc2)NC(=O)[C@H](CC)N