PUB

PHYCOUROBILIN

Created:	1999-07-08
Last modified:	2024-09-27

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7 entries where PUB is found as a standalone ligand10 entries where PUB is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	85
Chiral Atom Count	2
Bond Count	88
Aromatic Bond Count	5

2D diagram of PUB

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Chemical Component Summary
Name	PHYCOUROBILIN
Systematic Name (OpenEye OEToolkits)	3-[(2Z)-2-[[3-(2-carboxyethyl)-5-[[(2S)-3-ethyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[[(2R)-4-ethyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-pyrrol-3-yl]propanoic acid
Formula	C₃₃ H₄₂ N₄ O₆
Molecular Weight	590.71
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.341	CCC1=C(C)C(=O)N[CH]1Cc2[nH]c(C=C3N=C(C[CH]4NC(=O)C(=C4C)CC)C(=C3CCC(O)=O)C)c(CCC(O)=O)c2C
SMILES	OpenEye OEToolkits	1.5.0	CCC1=C(C(=O)NC1Cc2c(c(c([nH]2)C=C3C(=C(C(=N3)CC4C(=C(C(=O)N4)CC)C)C)CCC(=O)O)CCC(=O)O)C)C
Canonical SMILES	CACTVS	3.341	CCC1=C(C)C(=O)N[C@H]1Cc2[nH]c(\C=C3/N=C(C[C@H]4NC(=O)C(=C4C)CC)C(=C3CCC(O)=O)C)c(CCC(O)=O)c2C
Canonical SMILES	OpenEye OEToolkits	1.5.0	CCC1=C(C(=O)N[C@H]1Cc2c(c(c([nH]2)\C=C/3\C(=C(C(=N3)C[C@@H]4C(=C(C(=O)N4)CC)C)C)CCC(=O)O)CCC(=O)O)C)C
InChI	InChI	1.03	InChI=1S/C33H42N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h15,26-27,35H,7-14H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b28-15-/t26-,27+/m1/s1
InChIKey	InChI	1.03	KDCCOOGTVSRCHX-YYVBKQGDSA-N

Related Resource References

Resource Name	Reference
PubChem	5289229
ChEBI	CHEBI:45097

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