PRD_000507

PYOVERDIN C-E CHROMOPHORE

Created: 2012-02-03
Last modified:  2023-09-20

PRD_000507 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 1XKH.

Chemical Details

Formal Charge0
Atom Count180
Chiral Atom Count11
Bond Count183
Aromatic Bond Count11
Toggle HydrogenToggle Labels

Chemical Component Summary

NamePYOVERDIN C-E CHROMOPHORE
Systematic Name (OpenEye OEToolkits)[azanyl-[[(4S)-4-[[(2R)-2-[[8,9-bis(oxidanyl)-5-[(4-oxidanyl-4-oxidanylidene-butanoyl)amino]-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-11-ium-1-yl]carbonylamino]-3-oxidanyl-propanoyl]amino]-5-[[(2R)-1-[[(2S)-5-[methanoyl(oxidanyl)amino]-1-[[(3S,6S,9S,12S)-9-[3-[methanoyl(oxidanyl)amino]propyl]-3,6-bis[(1R)-1-oxidanylethyl]-2,5,8,11-tetrakis(oxidanylidene)-4,7,10-triaza-1-azoniacyclohexadec-12-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentyl]amino]methylidene]azanium
FormulaC55 H86 N17 O22
Molecular Weight1,337.372
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(O)CCC(=O)Nc1cc4c([n+]2c1NCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)[NH2+]CCCC3)C(O)C)C(O)C)CCCN(O)C=O)CCCN(O)C=O)CO)CCCNC(=[NH2+])/N)CO)cc(O)c(O)c4
SMILESCACTVS3.370C[CH](O)[CH]1NC(=O)[CH](CCCN(O)C=O)NC(=O)[CH](CCCC[NH2+]C(=O)[CH](NC1=O)[CH](C)O)NC(=O)[CH](CCCN(O)C=O)NC(=O)[CH](CO)NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CO)NC(=O)[CH]2CCNc3c(NC(=O)CCC(O)=O)cc4cc(O)c(O)cc4[n+]23
SMILESOpenEye OEToolkits1.7.6CC(C1C(=O)[NH2+]CCCCC(C(=O)NC(C(=O)NC(C(=O)N1)C(C)O)CCCN(C=O)O)NC(=O)C(CCCN(C=O)O)NC(=O)C(CO)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C(CO)NC(=O)C2CCNc3[n+]2c4cc(c(cc4cc3NC(=O)CCC(=O)O)O)O)O
Canonical SMILESCACTVS3.370 C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCN(O)C=O)NC(=O)[C@H](CCCC[NH2+]C(=O)[C@@H](NC1=O)[C@@H](C)O)NC(=O)[C@H](CCCN(O)C=O)NC(=O)[C@@H](CO)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](CO)NC(=O)[C@H]2CCNc3c(NC(=O)CCC(O)=O)cc4cc(O)c(O)cc4[n+]23
Canonical SMILESOpenEye OEToolkits1.7.6 C[C@H]([C@H]1C(=O)[NH2+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)[C@@H](C)O)CCCN(C=O)O)NC(=O)[C@H](CCCN(C=O)O)NC(=O)[C@@H](CO)NC(=O)[C@H](CCCNC(=[NH2+])N)NC(=O)[C@@H](CO)NC(=O)C2CCNc3[n+]2c4cc(c(cc4cc3NC(=O)CCC(=O)O)O)O)O
InChIInChI1.03 InChI=1S/C55H83N17O22/c1-27(77)43-53(91)59-15-4-3-8-30(46(84)63-33(11-7-19-71(94)26-76)49(87)68-44(28(2)78)54(92)69-43)62-47(85)32(10-6-18-70(93)25-75)65-50(88)35(23-73)66-48(86)31(9-5-16-60-55(56)57)64-51(89)36(24-74)67-52(90)37-14-17-58-45-34(61-41(81)12-13-42(82)83)20-29-21-39(79)40(80)22-38(29)72(37)45/h20-22,25-28,30-33,35-37,43-44,73-74,77-78,93-94H,3-19,23-24H2,1-2H3,(H17,56,57,58,59,60,61,62,63,64,65,66,67,68,69,79,80,81,82,83,84,85,86,87,88,89,90,91,92)/p+3
InChIKeyInChI1.03 JSCOQKDGSPWCSE-UHFFFAOYSA-Q