Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 85Y    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C21H22N3O9P/c25-16-8-18(33-17(16)11-32-34(29,30)31)24-10-15(20(27)23-21(24)28)19(26)22-9-12-5-6-13-3-1-2-4-14(13)7-12/h1-7,10,16-18,25H,8-9,11H2,(H,22,26)(H,23,27,28)(H2,29,30,31)/t16-,17+,18+/m0/s1
2 InChIKey InChI 1.03 OIDHQCJPEWHGIY-RCCFBDPRSA-N
3 SMILES ACDLabs 12.01 C3(N(C=C(C(=O)NCc2cc1ccccc1cc2)C(N3)=O)C4OC(C(C4)O)COP(O)(=O)O)=O
4 SMILES CACTVS 3.385 O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=C(C(=O)NCc3ccc4ccccc4c3)C(=O)NC2=O
5 SMILES OpenEye OEToolkits 2.0.6 c1ccc2cc(ccc2c1)CNC(=O)C3=CN(C(=O)NC3=O)C4CC(C(O4)COP(=O)(O)O)O
6 Canonical SMILES CACTVS 3.385 O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C(C(=O)NCc3ccc4ccccc4c3)C(=O)NC2=O
7 Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc2cc(ccc2c1)CNC(=O)C3=CN(C(=O)NC3=O)[C@H]4C[C@@H]([C@H](O4)COP(=O)(O)O)O