Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 1XL    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C12H16N4O7/c17-3-5-1-16(2-6(19)9(21)7(20)4-18)10-8(13-5)11(22)15-12(23)14-10/h1,6-7,9,17-21H,2-4H2,(H,15,22,23)/t6-,7-,9+/m1/s1
2 InChIKey InChI 1.03 RTNMDIMJQSRAGT-BHNWBGBOSA-N
3 SMILES ACDLabs 12.01 O=C1C2=NC(=CN(C2=NC(=O)N1)CC(O)C(O)C(O)CO)CO
4 SMILES CACTVS 3.385 OC[CH](O)[CH](O)[CH](O)CN1C=C(CO)N=C2C(=O)NC(=O)N=C12
5 SMILES OpenEye OEToolkits 1.7.6 C1=C(N=C2C(=O)NC(=O)N=C2N1CC(C(C(CO)O)O)O)CO
6 Canonical SMILES CACTVS 3.385 OC[C@@H](O)[C@@H](O)[C@H](O)CN1C=C(CO)N=C2C(=O)NC(=O)N=C12
7 Canonical SMILES OpenEye OEToolkits 1.7.6 C1=C(N=C2C(=O)NC(=O)N=C2N1C[C@H]([C@@H]([C@@H](CO)O)O)O)CO