PRD_002404

Dynobactin A

Created:2022-03-02
Last modified:  2024-03-26

PRD_002404 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 7R1V.

Chemical Details

Formal Charge0
Atom Count172
Chiral Atom Count10
Bond Count178
Aromatic Bond Count27
Toggle HydrogenToggle Labels

Chemical Component Summary

NameDynobactin A
Systematic Name (OpenEye OEToolkits)[[[(4~{S})-4-[[(3~{S},6~{S},9~{S})-9-[[(2~{S})-2-[[(6~{S},9~{S},12~{S},15~{S})-16-aminocarbonyl-6-azanyl-9-(2-azanyl-2-oxidanylidene-ethyl)-12-(hydroxymethyl)-7,10,13-tris(oxidanylidene)-2,8,11,14-tetrazatricyclo[15.3.1.0^{4,20}]henicosa-1(20),3,17(21),18-tetraen-15-yl]carbonylamino]-3-methyl-butanoyl]amino]-6-(hydroxymethyl)-2-(4-hydroxyphenyl)-5,8-bis(oxidanylidene)-1,4,7-triaza-12-azoniabicyclo[9.2.1]tetradeca-11(14),12-dien-3-yl]carbonylamino]-5-oxidanylidene-5-[[(2~{S})-1-oxidanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]pentyl]amino]-azanyl-methylidene]azanium
FormulaC60 H78 N18 O16
Molecular Weight1,307.372
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385CC(C)[CH](NC(=O)[CH]1NC(=O)[CH](CO)NC(=O)[CH](CC(N)=O)NC(=O)[CH](N)Cc2c[nH]c3cc(ccc23)[CH]1C(N)=O)C(=O)N[CH]4Cc5cn(c[nH+]5)[CH]([CH](NC(=O)[CH](CO)NC4=O)C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N[CH](Cc6ccccc6)C(O)=O)c7ccc(O)cc7
SMILESOpenEye OEToolkits2.0.7CC(C)C(C(=O)NC1Cc2cn(c[nH+]2)C(C(NC(=O)C(NC1=O)CO)C(=O)NC(CCCNC(=[NH2+])N)C(=O)NC(Cc3ccccc3)C(=O)O)c4ccc(cc4)O)NC(=O)C5C(c6ccc7c(c6)[nH]cc7CC(C(=O)NC(C(=O)NC(C(=O)N5)CO)CC(=O)N)N)C(=O)N
Canonical SMILESCACTVS3.385 CC(C)[C@H](NC(=O)[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)Cc2c[nH]c3cc(ccc23)[C@H]1C(N)=O)C(=O)N[C@H]4Cc5cn(c[nH+]5)[C@@H]([C@H](NC(=O)[C@H](CO)NC4=O)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc6ccccc6)C(O)=O)c7ccc(O)cc7
Canonical SMILESOpenEye OEToolkits2.0.7 CC(C)[C@@H](C(=O)N[C@H]1Cc2cn(c[nH+]2)C([C@H](NC(=O)[C@@H](NC1=O)CO)C(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c4ccc(cc4)O)NC(=O)[C@@H]5C(c6ccc7c(c6)[nH]cc7C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N5)CO)CC(=O)N)N)C(=O)N
InChIInChI1.06 InChI=1S/C60H76N18O16/c1-27(2)45(75-57(91)46-44(49(63)83)30-12-15-34-31(22-67-37(34)19-30)18-35(61)50(84)70-39(21-43(62)82)53(87)74-41(24-79)54(88)76-46)56(90)71-38-20-32-23-78(26-68-32)48(29-10-13-33(81)14-11-29)47(77-55(89)42(25-80)73-52(38)86)58(92)69-36(9-6-16-66-60(64)65)51(85)72-40(59(93)94)17-28-7-4-3-5-8-28/h3-5,7-8,10-15,19,22-23,26-27,35-36,38-42,44-48,67,79-81H,6,9,16-18,20-21,24-25,61H2,1-2H3,(H2,62,82)(H2,63,83)(H,69,92)(H,70,84)(H,71,90)(H,72,85)(H,73,86)(H,74,87)(H,75,91)(H,76,88)(H,77,89)(H,93,94)(H4,64,65,66)/p+2/t35-,36-,38-,39-,40-,41-,42-,44+,45-,46-,47-,48+/m0/s1
InChIKeyInChI1.06 HWDDFJOGMWPPAS-GANBONKGSA-P

Related Resource References

Resource NameReference
PubChem 164946658