PRD_000214

NODULARIN-R

PRD_000214 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 3E7A.

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Chemical Component Summary
Name	NODULARIN-R
Identifiers	[azanyl-[3-[(2Z,5R,6S,9S,12S,13S,16R)-5,16-dicarboxy-2-ethylidene-12-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenyl-hepta-1,3-dienyl]-1,6,13-trimethyl-3,7,10,14,19-pentakis(oxidanylidene)-1,4,8,11,15-pentazacyclononadec-9-yl]propylamino]methylidene]azanium
Formula	C₄₁ H₆₁ N₈ O₁₀
Molecular Weight	825.971
Type	PEPTIDE-LIKE
Isomeric SMILES	C/C=C\1/C(=O)N[C@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H]([C@@H](C(=O)N[C@H](CCC(=O)N1C)C(=O)O)C)/C=C/C(=C/[C@H](C)[C@H](Cc2ccccc2)OC)/C)CCCNC(=[NH2+])N)C)C(=O)O
InChI	InChI=1S/C41H60N8O10/c1-8-31-38(54)48-34(40(57)58)26(5)36(52)46-29(15-12-20-44-41(42)43)37(53)45-28(25(4)35(51)47-30(39(55)56)18-19-33(50)49(31)6)17-16-23(2)21-24(3)32(59-7)22-27-13-10-9-11-14-27/h8-11,13-14,16-17,21,24-26,28-30,32,34H,12,15,18-20,22H2,1-7H3,(H,45,53)(H,46,52)(H,47,51)(H,48,54)(H,55,56)(H,57,58)(H4,42,43,44)/p+1/b17-16-,23-21?,31-8-/t24-,25+,26-,28-,29+,30+,32-,34?/m0/s1
InChIKey	IXBQSRWSVIBXNC-KQQPBWNMSA-O
Composition	Polymer Sequences: ACB-ARG-1ZN-FGA-MDH
BIRD class	TOXIN
Represented As	POLYMER
Compound Details	n/a
Description	n/a

Chemical Details
Formal Charge	0
Atom Count	120
Chiral Atom Count	8
Bond Count	121
Aromatic Bond Count	6

Related Resource References

Resource Name	Reference
PubChem	49867838

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.