Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : IGP    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C11H14NO6P/c13-10(6-18-19(15,16)17)11(14)8-5-12-9-4-2-1-3-7(8)9/h1-5,10-14H,6H2,(H2,15,16,17)/t10-,11+/m1/s1
2 InChIKey InChI 1.03 NQEQTYPJSIEPHW-MNOVXSKESA-N
3 SMILES ACDLabs 10.04 O=P(O)(O)OCC(O)C(O)c2c1ccccc1nc2
4 SMILES CACTVS 3.341 O[CH](CO[P](O)(O)=O)[CH](O)c1c[nH]c2ccccc12
5 SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)c(c[nH]2)C(C(COP(=O)(O)O)O)O
6 Canonical SMILES CACTVS 3.341 O[C@H](CO[P](O)(O)=O)[C@@H](O)c1c[nH]c2ccccc12
7 Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)c(c[nH]2)[C@@H]([C@@H](COP(=O)(O)O)O)O