X2I

(15,16)-DIHYDROBILIVERDIN (SINGLY LINKED)

Created:	2023-10-19
Last modified:	2024-09-27

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1 entries where X2I is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	83
Chiral Atom Count	1
Bond Count	86
Aromatic Bond Count	10

2D diagram of X2I

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Chemical Component Summary
Name	(15,16)-DIHYDROBILIVERDIN (SINGLY LINKED)
Synonyms	3-(2-{[3-(2-carboxyethyl)-5-{[(2R)-4-ethenyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl]methyl}-4-methyl-1H-pyrrol-2-yl]methyl}-5-[(Z)-(3-ethyl-4-methyl-5-oxo-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl)propanoic acid
Systematic Name (OpenEye OEToolkits)	3-[5-[[(2~{R})-4-ethenyl-3-methyl-5-oxidanylidene-1,2-dihydropyrrol-2-yl]methyl]-2-[[5-[(~{Z})-(3-ethyl-4-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1~{H}-pyrrol-2-yl]methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid
Formula	C₃₃ H₄₀ N₄ O₆
Molecular Weight	588.694
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)CCc1c(C)c(/C=C2\NC(=O)C(C)=C2CC)[NH]c1Cc1[NH]c(CC2NC(=O)C(C=C)=C2C)c(C)c1CCC(=O)O
SMILES	CACTVS	3.385	CCC1=C(C)C(=O)NC1=Cc2[nH]c(Cc3[nH]c(C[CH]4NC(=O)C(=C4C)C=C)c(C)c3CCC(O)=O)c(CCC(O)=O)c2C
SMILES	OpenEye OEToolkits	2.0.7	CCC1=C(C(=O)NC1=Cc2c(c(c([nH]2)Cc3c(c(c([nH]3)CC4C(=C(C(=O)N4)C=C)C)C)CCC(=O)O)CCC(=O)O)C)C
Canonical SMILES	CACTVS	3.385	CCC1=C(C)C(=O)N\C1=C/c2[nH]c(Cc3[nH]c(C[C@H]4NC(=O)C(=C4C)C=C)c(C)c3CCC(O)=O)c(CCC(O)=O)c2C
Canonical SMILES	OpenEye OEToolkits	2.0.7	CCC\1=C(C(=O)N/C1=C\c2c(c(c([nH]2)Cc3c(c(c([nH]3)C[C@@H]4C(=C(C(=O)N4)C=C)C)C)CCC(=O)O)CCC(=O)O)C)C
InChI	InChI	1.06	InChI=1S/C33H40N4O6/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/h8,14,26,34-35H,2,7,9-13,15H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b27-14-/t26-/m1/s1
InChIKey	InChI	1.06	VPVJAAZCMDJQMG-WLUDIELQSA-N

Related Resource References

Resource Name	Reference
PubChem	168719773

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