Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 6J7    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C10H11BrN5O7P/c11-9-13-3-6(14-10(12)15-7(3)18)16(9)8-4(17)5-2(22-8)1-21-24(19,20)23-5/h2,4-5,8,17H,1H2,(H,19,20)(H3,12,14,15,18)/t2-,4-,5-,8-/m1/s1
2 InChIKey InChI 1.03 YUFCOOWNNHGGOD-UMMCILCDSA-N
3 SMILES ACDLabs 12.01 Brc2nc1C(=O)NC(=Nc1n2C3C(O)C4C(O3)COP(O4)(=O)O)N
4 SMILES CACTVS 3.385 NC1=Nc2n([CH]3O[CH]4CO[P](O)(=O)O[CH]4[CH]3O)c(Br)nc2C(=O)N1
5 SMILES OpenEye OEToolkits 2.0.4 C1C2C(C(C(O2)n3c4c(nc3Br)C(=O)NC(=N4)N)O)OP(=O)(O1)O
6 Canonical SMILES CACTVS 3.385 NC1=Nc2n([C@@H]3O[C@@H]4CO[P](O)(=O)O[C@H]4[C@H]3O)c(Br)nc2C(=O)N1
7 Canonical SMILES OpenEye OEToolkits 2.0.4 C1[C@@H]2[C@H]([C@H]([C@@H](O2)n3c4c(nc3Br)C(=O)NC(=N4)N)O)OP(=O)(O1)O