Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : U23    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C9H12N2O11P2/c12-5-1-2-11(9(13)10-5)8-7-6(21-24(17,18)22-7)4(20-8)3-19-23(14,15)16/h1-2,4,6-8H,3H2,(H,17,18)(H,10,12,13)(H2,14,15,16)/t4-,6-,7-,8-/m1/s1
2 InChIKey InChI 1.03 PXHRDNPZBBFFEO-XVFCMESISA-N
3 SMILES ACDLabs 12.01 N1(C(=O)NC(=O)C=C1)C3C2C(OP(O2)(=O)O)C(O3)COP(=O)(O)O
4 SMILES CACTVS 3.385 O[P](O)(=O)OC[CH]1O[CH]([CH]2O[P](O)(=O)O[CH]12)N3C=CC(=O)NC3=O
5 SMILES OpenEye OEToolkits 2.0.7 C1=CN(C(=O)NC1=O)C2C3C(C(O2)COP(=O)(O)O)OP(=O)(O3)O
6 Canonical SMILES CACTVS 3.385 O[P](O)(=O)OC[C@H]1O[C@H]([C@@H]2O[P](O)(=O)O[C@H]12)N3C=CC(=O)NC3=O
7 Canonical SMILES OpenEye OEToolkits 2.0.7 C1=CN(C(=O)NC1=O)[C@H]2[C@H]3[C@@H]([C@H](O2)COP(=O)(O)O)OP(=O)(O3)O