PRD_001074

Thiocillin GE2270 analogue NVP-LDI028

PRD_001074 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 3U6B.

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Chemical Component Summary
Name	Thiocillin GE2270 analogue NVP-LDI028
Identifiers	n/a
Formula	C₅₅ H₆₄ N₁₃ O₁₀ S₆
Molecular Weight	1,259.568
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)C8CCC(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/C55H71N13O10S6/c1-24(2)39-54-68-42(35(84-54)19-78-5)47(74)57-18-38(70)65-43(44(71)26-9-7-6-8-10-26)53-62-34(22-81-53)51-60-32(20-80-51)41-29(15-16-30(58-41)50-64-36(23-82-50)63-45(72)27-11-13-28(14-12-27)55(76)77)49-61-33(21-79-49)46(73)59-31(17-37(69)56-4)52-67-40(25(3)83-52)48(75)66-39/h6-10,20-24,27-29,31,39,41,43-44,49-54,60-62,64,67-68,71H,11-19H2,1-5H3,(H,56,69)(H,57,74)(H,59,73)(H,63,72)(H,65,70)(H,66,75)(H,76,77)/t27?,28-,29?,31-,39-,41?,43-,44+,49?,50?,51?,52-,53-,54-/m0/s1
InChIKey	SBPTUFYRFFMLKV-FGNRMXSFSA-N
Composition	Polymer Sequences: SER-BB9-MEN-BB6-VAL-BB7-GLY-BB8-BB9-BB9-MH6-8BB
BIRD class	ANTIBIOTIC
Represented As	POLYMER
Compound Details	n/a
Description	n/a

Chemical Details
Formal Charge	0
Atom Count	148
Chiral Atom Count	5
Bond Count	157
Aromatic Bond Count	6

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), 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.