PRD_000223

THIOSTREPTON

PRD_000223 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 1E9W.

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Chemical Component Summary

NameTHIOSTREPTON
Identifiersn/a
FormulaC72 H84 N19 O18 S5
Molecular Weight1,663.879
TypePEPTIDE-LIKE
Isomeric SMILESCC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)NC(=C)C(=O)N[C@H](C(=O)N[C@]23CCC(=N[C]2c4csc(n4)[C@H]([C@H](OC(=O)c5cc(c6c(n5)[C@H](C(N1)C=C6)O)[C@H](C)O)C)NC(=O)c7csc(n7)[C@@H](NC(=O)[C@H]8CSC(=N8)/C(=C/C)/NC(=O)[C@@H](NC(=O)c9csc3n9)[C@@H](C)O)[C@@](C)([C@@H](C)O)O)c1nc(cs1)C(=O)NC(=C)C(=O)NC(=C)C(=O)N)C)C
InChIInChI=1S/C72H85N19O18S5/c1-14-26(3)47-63(105)78-30(7)57(99)75-28(5)56(98)76-31(8)58(100)91-72-19-18-40(66-85-43(22-111-66)59(101)77-29(6)55(97)74-27(4)54(73)96)81-52(72)42-21-112-67(83-42)49(34(11)109-69(107)41-20-37(32(9)92)36-16-17-39(79-47)51(95)50(36)80-41)89-60(102)44-24-113-68(86-44)53(71(13,108)35(12)94)90-62(104)45-23-110-65(84-45)38(15-2)82-64(106)48(33(10)93)88-61(103)46-25-114-70(72)87-46/h15-17,20-22,24-26,30-35,39,45,47-49,51-53,79,92-95,108H,4-6,14,18-19,23H2,1-3,7-13H3,(H2,73,96)(H,74,97)(H,75,99)(H,76,98)(H,77,101)(H,78,105)(H,82,106)(H,88,103)(H,89,102)(H,90,104)(H,91,100)/b38-15+/t26-,30?,31-,32+,33-,34-,35-,39+,45-,47-,48+,49?,51-,52-,53+,71-,72-/m1/s1
InChIKeyNSFFHOGKXHRQEW-RKZUCAFPSA-N
CompositionPolymer Sequences: QUA-ILE-ALA-DHA-ALA-SER-BB9-THR-DBU-DCY-TS9-BB9-THR-BB9-MH6-BB9-DHA-DHA-NH2
BIRD classANTIBIOTIC
Represented AsPOLYMER
Compound Detailsn/a
Descriptionn/a

Chemical Details

Formal Charge0
Atom Count198
Chiral Atom Count15
Bond Count207
Aromatic Bond Count6