PRD_000430

H 189

Created: 2012-02-01
Last modified:  2023-09-20

PRD_000430 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 3ER5.

Chemical Details

Formal Charge0
Atom Count188
Chiral Atom Count12
Bond Count193
Aromatic Bond Count21
Toggle HydrogenToggle Labels

Chemical Component Summary

NameH 189
Systematic Name (OpenEye OEToolkits)[(5S)-5-[[(2S)-3-(1H-imidazol-3-ium-4-yl)-2-[[(2S,3S)-2-[[(2S)-2-[[(3S,4S)-4-[[(2S)-3-(1H-imidazol-3-ium-4-yl)-2-[[(2S)-2-[[(2S)-1-[(2S)-3-(1H-imidazol-3-ium-4-yl)-2-[[(2S)-pyrrolidin-2-yl]carbonylamino]propanoyl]pyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoyl]amino]propanoyl]amino]-6-methyl-3-oxidanyl-heptanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-pentanoyl]amino]propanoyl]amino]-6-oxidanyl-6-oxidanylidene-hexyl]azanium
FormulaC62 H97 N17 O12
Molecular Weight1,272.54
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CC(O)C(NC(=O)C(NC(=O)C(NC(=O)C3N(C(=O)C(NC(=O)C1NCCC1)Cc2[nH+]cnc2)CCC3)Cc4ccccc4)Cc5[nH+]cnc5)CC(C)C)C(C)C)C(C)CC)Cc6[nH+]cnc6)CCCC[NH3+]
SMILESCACTVS3.370CC[CH](C)[CH](NC(=O)[CH](NC(=O)C[CH](O)[CH](CC(C)C)NC(=O)[CH](Cc1c[nH]c[nH+]1)NC(=O)[CH](Cc2ccccc2)NC(=O)[CH]3CCCN3C(=O)[CH](Cc4c[nH]c[nH+]4)NC(=O)[CH]5CCCN5)C(C)C)C(=O)N[CH](Cc6c[nH]c[nH+]6)C(=O)N[CH](CCCC[NH3+])C(O)=O
SMILESOpenEye OEToolkits1.7.6CCC(C)C(C(=O)NC(Cc1c[nH]c[nH+]1)C(=O)NC(CCCC[NH3+])C(=O)O)NC(=O)C(C(C)C)NC(=O)CC(C(CC(C)C)NC(=O)C(Cc2c[nH]c[nH+]2)NC(=O)C(Cc3ccccc3)NC(=O)C4CCCN4C(=O)C(Cc5c[nH]c[nH+]5)NC(=O)C6CCCN6)O
Canonical SMILESCACTVS3.370 CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc4c[nH]c[nH+]4)NC(=O)[C@@H]5CCCN5)C(C)C)C(=O)N[C@@H](Cc6c[nH]c[nH+]6)C(=O)N[C@@H](CCCC[NH3+])C(O)=O
Canonical SMILESOpenEye OEToolkits1.7.6 CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](CCCC[NH3+])C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)C[C@@H]([C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c[nH+]2)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]4CCCN4C(=O)[C@H](Cc5c[nH]c[nH+]5)NC(=O)[C@@H]6CCCN6)O
InChIInChI1.03 InChI=1S/C62H93N17O12/c1-7-37(6)53(60(88)75-47(26-40-30-65-33-69-40)56(84)71-43(62(90)91)17-11-12-20-63)78-59(87)52(36(4)5)77-51(81)28-50(80)44(23-35(2)3)72-57(85)46(25-39-29-64-32-68-39)73-55(83)45(24-38-15-9-8-10-16-38)74-58(86)49-19-14-22-79(49)61(89)48(27-41-31-66-34-70-41)76-54(82)42-18-13-21-67-42/h8-10,15-16,29-37,42-50,52-53,67,80H,7,11-14,17-28,63H2,1-6H3,(H,64,68)(H,65,69)(H,66,70)(H,71,84)(H,72,85)(H,73,83)(H,74,86)(H,75,88)(H,76,82)(H,77,81)(H,78,87)(H,90,91)/p+4/t37-,42-,43-,44-,45-,46+,47-,48?,49+,50-,52-,53+/m1/s1
InChIKeyInChI1.03 PZJOKAFPZVCZBJ-WIIBMPLCSA-R