Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : HOS    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C36H45ClN6O12/c1-8-17(5)25(32(50)39-20(35(53)54)15-23(44)45)41-30(48)21-11-10-12-43(21)34(52)29-36(6,9-2)55-22-14-18(13-19(37)28(22)47)27(46)26(38-7)33(51)40-24(16(3)4)31(49)42-29/h10-11,13-15,21,24,26-27,29,38,46-47H,3,8-9,12H2,1-2,4-7H3,(H,39,50)(H,40,51)(H,41,48)(H,42,49)(H,44,45)(H,53,54)/b20-15+,25-17+/t21-,24-,26-,27-,29+,36+/m0/s1
2 InChIKey InChI 1.03 FAFRRYBYQKPKSY-AJSRVUJESA-N
3 SMILES ACDLabs 10.04 O=C(O)\C=C(/C(=O)O)NC(=O)/C(=C(/C)CC)NC(=O)C3C=CCN3C(=O)C1NC(=O)C(NC(=O)C(NC)C(O)c2cc(OC1(C)CC)c(O)c(Cl)c2)\C(=C)C
4 SMILES CACTVS 3.341 CCC(C)=C(NC(=O)[CH]1C=CCN1C(=O)[CH]2NC(=O)[CH](NC(=O)[CH](NC)[CH](O)c3cc(Cl)c(O)c(O[C]2(C)CC)c3)C(C)=C)C(=O)NC(=CC(O)=O)C(O)=O
5 SMILES OpenEye OEToolkits 1.5.0 CCC(=C(C(=O)NC(=CC(=O)O)C(=O)O)NC(=O)C1C=CCN1C(=O)C2C(Oc3cc(cc(c3O)Cl)C(C(C(=O)NC(C(=O)N2)C(=C)C)NC)O)(C)CC)C
6 Canonical SMILES CACTVS 3.341 CCC(/C)=C(/NC(=O)[C@@H]1C=CCN1C(=O)[C@H]2NC(=O)[C@@H](NC(=O)[C@@H](NC)[C@@H](O)c3cc(Cl)c(O)c(O[C@]2(C)CC)c3)C(C)=C)C(=O)N\C(=C\C(O)=O)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CC/C(=C(\C(=O)N/C(=C/C(=O)O)/C(=O)O)/NC(=O)[C@@H]1C=CCN1C(=O)[C@@H]2[C@@](Oc3cc(cc(c3O)Cl)[C@@H]([C@@H](C(=O)N[C@H](C(=O)N2)C(=C)C)NC)O)(C)CC)/C