PRD_000491

Echinomycin

PRD_000491 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 1XVR.

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Chemical Component Summary
Name	Echinomycin
Identifiers	N-[(1R,4S,7R,11S,14R,17S,20R,24S)-2,4,12,15,17,25-hexamethyl-29-methylsulfanyl-3,6,10,13,16,19,23,26-octakis(oxidanylidene)-11,24-di(propan-2-yl)-7-(quinoxalin-2-ylcarbonylamino)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-20-yl]quinoxaline-2-carboxamide
Formula	C₅₁ H₆₄ N₁₂ O₁₂ S₂
Molecular Weight	1,101.257
Type	PEPTIDE-LIKE
Isomeric SMILES	C[C@H]1C(=O)N([C@H]2CSC([C@@H](C(=O)N([C@H](C(=O)OC[C@H](C(=O)N1)NC(=O)c3cnc4ccccc4n3)C(C)C)C)N(C(=O)[C@@H](NC(=O)[C@@H](COC(=O)[C@@H](N(C2=O)C)C(C)C)NC(=O)c5cnc6ccccc6n5)C)C)SC)C
InChI	InChI=1S/C51H64N12O12S2/c1-25(2)38-49(72)74-22-36(59-42(65)34-21-53-30-17-13-15-19-32(30)57-34)44(67)55-28(6)46(69)63(10)40-48(71)62(9)39(26(3)4)50(73)75-23-35(58-41(64)33-20-52-29-16-12-14-18-31(29)56-33)43(66)54-27(5)45(68)60(7)37(47(70)61(38)8)24-77-51(40)76-11/h12-21,25-28,35-40,51H,22-24H2,1-11H3,(H,54,66)(H,55,67)(H,58,64)(H,59,65)/t27-,28?,35+,36?,37?,38?,39?,40?,51?/m0/s1
InChIKey	AUJXLBOHYWTPFV-OVHRLRQZSA-N
Composition	Polymer Sequences: DSN-ALA-N2C-MVA-DSN-ALA-NCY-MVA
BIRD class	ANTIBIOTIC
Represented As	POLYMER
Compound Details	n/a
Description	n/a

Chemical Details
Formal Charge	0
Atom Count	141
Chiral Atom Count	8
Bond Count	146
Aromatic Bond Count	22

Related Resource References

Resource Name	Reference
PubChem	5289245

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.