PRD_001073

Thiocillin GE2270 analogue NVP-LDK733

PRD_001073 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 3U6K.

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Chemical Component Summary
Name	Thiocillin GE2270 analogue NVP-LDK733
Identifiers	n/a
Formula	C₅₅ H₆₄ N₁₃ O₁₁ S₆
Molecular Weight	1,275.567
Type	PEPTIDE-LIKE
Isomeric SMILES	CC1=C2C(=O)N[C@H]([C]3NC(=C(S3)COC)C(=O)NCC(=O)N[C@H]([C]4NC(=CS4)[C]5NC(=CS5)[C]6[C@H](CCC(=N6)[C]7NC(=CS7)NC(=O)OC8CCC(CC8)C(=O)O)[C]9NC(=CS9)C(=O)N[C@H]([C](N2)S1)CC(=O)NC)[C@H](c1ccccc1)O)C(C)C
InChI	InChI=1S/C55H71N13O11S6/c1-24(2)39-53-68-42(35(85-53)19-78-5)46(73)57-18-38(70)65-43(44(71)26-9-7-6-8-10-26)52-62-34(22-82-52)50-60-32(20-81-50)41-29(15-16-30(58-41)49-63-36(23-83-49)64-55(77)79-28-13-11-27(12-14-28)54(75)76)48-61-33(21-80-48)45(72)59-31(17-37(69)56-4)51-67-40(25(3)84-51)47(74)66-39/h6-10,20-24,27-29,31,39,41,43-44,48-53,60-63,67-68,71H,11-19H2,1-5H3,(H,56,69)(H,57,73)(H,59,72)(H,64,77)(H,65,70)(H,66,74)(H,75,76)
InChIKey	DCJKZCJKYCWHDS-UHFFFAOYSA-N
Composition	Polymer Sequences: SER-BB9-MEN-BB6-VAL-BB7-GLY-BB8-BB9-BB9-MH6-9BB
BIRD class	ANTIBIOTIC
Represented As	POLYMER
Compound Details	n/a
Description	n/a

Chemical Details
Formal Charge	0
Atom Count	149
Chiral Atom Count	5
Bond Count	158
Aromatic Bond Count	6

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM133198.