Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : PPD    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C12H17N2O9P/c1-6-11(17)8(4-14-9(12(18)19)2-10(15)16)7(3-13-6)5-23-24(20,21)22/h3,9,14,17H,2,4-5H2,1H3,(H,15,16)(H,18,19)(H2,20,21,22)/t9-/m0/s1
2 InChIKey InChI 1.03 UKHLSCZNRCHWTM-VIFPVBQESA-N
3 SMILES ACDLabs 10.04 O=C(O)CC(C(=O)O)NCc1c(cnc(c1O)C)COP(=O)(O)O
4 SMILES CACTVS 3.341 Cc1ncc(CO[P](O)(O)=O)c(CN[CH](CC(O)=O)C(O)=O)c1O
5 SMILES OpenEye OEToolkits 1.5.0 Cc1c(c(c(cn1)COP(=O)(O)O)CNC(CC(=O)O)C(=O)O)O
6 Canonical SMILES CACTVS 3.341 Cc1ncc(CO[P](O)(O)=O)c(CN[C@@H](CC(O)=O)C(O)=O)c1O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H](CC(=O)O)C(=O)O)O