PRD_000199

Mersacidin

PRD_000199 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 1QOW.

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Chemical Component Summary
Name	Mersacidin
Identifiers	3-[(1R,4S,7Z,11S,14S,17S,23S)-17-[[(3S,6S,10R,13S,28S)-6-[[(2S)-2-[[(3S,6R)-6-azanyl-2-methyl-5-oxidanylidene-1,4-thiazepan-3-yl]carbonylamino]-3-phenyl-propanoyl]amino]-7-methyl-3-(2-methylpropyl)-2,5,12,15,18,21,24,27-octakis(oxidanylidene)-13-propan-2-yl-8-thia-1,4,11,14,17,20,23,26-octazabicyclo[26.3.0]hentriacontan-10-yl]carbonylamino]-4-[(2S)-butan-2-yl]-10,18-dimethyl-26-methylidene-14-(2-methylpropyl)-2,5,13,16,22,25,28-heptakis(oxidanylidene)-9,19-dithia-3,6,12,15,21,24,27-heptazabicyclo[9.9.8]octacos-7-en-23-yl]propanoic acid
Formula	C₈₀ H₁₂₀ N₂₀ O₂₁ S₄
Molecular Weight	1,826.19
Type	PEPTIDE-LIKE
Isomeric SMILES	CC[C@H](C)[C@H]1C(=O)N/C=C\SC([C@@H]2C(=O)NC(=C)C(=O)N[C@H](C(=O)N[C@@H](CSC([C@H](C(=O)N[C@H](C(=O)N2)CC(C)C)NC(=O)[C@@H]3CSC([C@H](C(=O)N[C@H](C(=O)N4CCC[C@H]4C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N3)C(C)C)CC(C)C)NC(=O)[C@H](Cc5ccccc5)NC(=O)[C@H]6C(SC[C@@H](C(=O)N6)N)C)C)C)C(=O)N1)CCC(=O)O)C
InChI	InChI=1S/C80H120N20O21S4/c1-14-40(8)61-74(115)82-24-26-122-42(10)62-76(117)87-41(9)66(107)88-48(22-23-59(105)106)68(109)92-52(71(112)95-61)35-124-44(12)64(78(119)89-49(27-37(2)3)69(110)97-62)99-72(113)53-36-125-45(13)65(98-70(111)50(29-46-19-16-15-17-20-46)90-77(118)63-43(11)123-34-47(81)67(108)96-63)79(120)91-51(28-38(4)5)80(121)100-25-18-21-54(100)73(114)86-32-57(103)84-30-55(101)83-31-56(102)85-33-58(104)94-60(39(6)7)75(116)93-53/h15-17,19-20,24,26,37-40,42-45,47-54,60-65H,9,14,18,21-23,25,27-36,81H2,1-8,10-13H3,(H,82,115)(H,83,101)(H,84,103)(H,85,102)(H,86,114)(H,87,117)(H,88,107)(H,89,119)(H,90,118)(H,91,120)(H,92,109)(H,93,116)(H,94,104)(H,95,112)(H,96,108)(H,97,110)(H,98,111)(H,99,113)(H,105,106)/b26-24+/t40-,42?,43+,44+,45-,47+,48+,49+,50+,51-,52+,53+,54+,60+,61+,62+,63-,64-,65-/m1/s1
InChIKey	JSWKNDSDVHJUKY-HJEDKZKVSA-N
Composition	Polymer Sequences: CYS-DBB-PHE-DBB-LEU-PRO-GLY-GLY-GLY-GLY-VAL-CYS-DBB-LEU-DBB-DHA-GLU-CYS-ILE-TEE
BIRD class	ANTIBIOTIC
Represented As	POLYMER
Compound Details	n/a
Description	n/a

Chemical Details
Formal Charge	0
Atom Count	245
Chiral Atom Count	15
Bond Count	250
Aromatic Bond Count	6

Related Resource References

Resource Name	Reference
PubChem	16172943

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.