Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : 137    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C12H18NO9P/c14-9(11(16)10(15)6-22-23(19,20)21)5-13-8-4-2-1-3-7(8)12(17)18/h1-4,9-11,13-16H,5-6H2,(H,17,18)(H2,19,20,21)/t9-,10-,11+/m1/s1
2 InChIKey InChI 1.03 AULMJMUNCOBRHC-MXWKQRLJSA-N
3 SMILES ACDLabs 10.04 O=P(O)(O)OCC(O)C(O)C(O)CNc1ccccc1C(=O)O
4 SMILES CACTVS 3.341 O[CH](CNc1ccccc1C(O)=O)[CH](O)[CH](O)CO[P](O)(O)=O
5 SMILES OpenEye OEToolkits 1.5.0 c1ccc(c(c1)C(=O)O)NCC(C(C(COP(=O)(O)O)O)O)O
6 Canonical SMILES CACTVS 3.341 O[C@H](CNc1ccccc1C(O)=O)[C@H](O)[C@H](O)CO[P](O)(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(c(c1)C(=O)O)NC[C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O