Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : ZR4    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C17H16ClFN4O4/c18-9-2-1-7(5-10(9)19)11(24)14-12(25)13(26)17(27-14)23-4-3-8-15(20)21-6-22-16(8)23/h1-6,11-14,17,24-26H,(H2,20,21,22)/t11-,12+,13-,14-,17-/m1/s1
2 InChIKey InChI 1.03 GTCYWLXMJRCJNE-QFRSUPTLSA-N
3 SMILES ACDLabs 12.01 Clc1ccc(cc1F)C(O)C1OC(n2ccc3c(N)ncnc32)C(O)C1O
4 SMILES CACTVS 3.385 Nc1ncnc2n(ccc12)[CH]3O[CH]([CH](O)[CH]3O)[CH](O)c4ccc(Cl)c(F)c4
5 SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1C(C2C(C(C(O2)n3ccc4c3ncnc4N)O)O)O)F)Cl
6 Canonical SMILES CACTVS 3.385 Nc1ncnc2n(ccc12)[C@@H]3O[C@@H]([C@@H](O)[C@H]3O)[C@H](O)c4ccc(Cl)c(F)c4
7 Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1[C@H]([C@@H]2[C@H]([C@H]([C@@H](O2)n3ccc4c3ncnc4N)O)O)O)F)Cl