Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : AYQ    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C21H29N6O10P/c1-25-20(32)16-15(9-2-4-10(5-3-9)37-38(34,35)36)17(16)21(33)26-11(6-7-13(22)28)19(31)27-12(18(24)30)8-14(23)29/h2-5,11-12,15-17H,6-8H2,1H3,(H2,22,28)(H2,23,29)(H2,24,30)(H,25,32)(H,26,33)(H,27,31)(H2,34,35,36)/t11-,12-,15-,16+,17+/m0/s1
2 InChIKey InChI 1.03 RYXSIJXAOLAGQV-PASATYPHSA-N
3 SMILES ACDLabs 12.01 O=C(NC)C2C(c1ccc(OP(=O)(O)O)cc1)C2C(=O)NC(C(=O)NC(C(=O)N)CC(=O)N)CCC(=O)N
4 SMILES CACTVS 3.370 CNC(=O)[CH]1[CH]([CH]1c2ccc(O[P](O)(O)=O)cc2)C(=O)N[CH](CCC(N)=O)C(=O)N[CH](CC(N)=O)C(N)=O
5 SMILES OpenEye OEToolkits 1.7.0 CNC(=O)C1C(C1C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)N)C(=O)N)c2ccc(cc2)OP(=O)(O)O
6 Canonical SMILES CACTVS 3.370 CNC(=O)[C@H]1[C@@H]([C@H]1c2ccc(O[P](O)(O)=O)cc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O
7 Canonical SMILES OpenEye OEToolkits 1.7.0 CNC(=O)[C@@H]1[C@@H]([C@H]1C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)N)c2ccc(cc2)OP(=O)(O)O