Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 7ZH    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C28H34N10O7/c1-44-26(42)15-8-14-4-5-16(10-17(14)18(39)9-15)37-28(43)32-7-3-2-6-31-27(30)33-11-19-21(40)22(41)25(45-19)38-13-36-20-23(29)34-12-35-24(20)38/h4-5,8-10,12-13,19,21-22,25,39-41H,2-3,6-7,11H2,1H3,(H2,29,34,35)(H3,30,31,33)(H2,32,37,43)/t19-,21-,22-,25-/m1/s1
2 InChIKey InChI 1.06 AUWUXQSTBMRGEC-PTGPVQHPSA-N
3 SMILES CACTVS 3.385 COC(=O)c1cc(O)c2cc(NC(=O)NCCCCNC(=N)NC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)ccc2c1
4 SMILES OpenEye OEToolkits 2.0.7 COC(=O)c1cc2ccc(cc2c(c1)O)NC(=O)NCCCCNC(=N)NCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O
5 Canonical SMILES CACTVS 3.385 COC(=O)c1cc(O)c2cc(NC(=O)NCCCCNC(=N)NC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)ccc2c1
6 Canonical SMILES OpenEye OEToolkits 2.0.7 [H]/N=C(/NCCCCNC(=O)Nc1ccc2cc(cc(c2c1)O)C(=O)OC)\NC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O