Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 2BO    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C12H19N2O8P/c1-6-11(16)9(4-14-10(7(2)15)12(17)18)8(3-13-6)5-22-23(19,20)21/h3,7,10,14-16H,4-5H2,1-2H3,(H,17,18)(H2,19,20,21)/t7-,10+/m1/s1
2 InChIKey InChI 1.03 IZWQBQLGLAKRMN-XCBNKYQSSA-N
3 SMILES ACDLabs 12.01 O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)C(O)C
4 SMILES CACTVS 3.385 C[CH](O)[CH](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
5 SMILES OpenEye OEToolkits 1.7.6 Cc1c(c(c(cn1)COP(=O)(O)O)CNC(C(C)O)C(=O)O)O
6 Canonical SMILES CACTVS 3.385 C[C@@H](O)[C@H](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H]([C@@H](C)O)C(=O)O)O