AX9

DiCys-(15,16)-Dihydrobiliverdin

Created:	2021-11-11
Last modified:	2024-09-27

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8 entries where AX9 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	5

2D diagram of AX9

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Chemical Component Summary
Name	DiCys-(15,16)-Dihydrobiliverdin
Synonyms	15,16-DIHYDROBILIVERDIN (double Cys bound form); 3-[(2Z)-2-({3-(2-carboxyethyl)-5-[(Z)-(3-ethyl-4-methyl-5-oxo-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl}methylidene)-5-{[(2R)-4-ethyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl]methyl}-4-methyl-2H-pyrrol-3-yl]propanoic acid
Systematic Name (OpenEye OEToolkits)	3-[2-[(~{Z})-[5-[[(2~{R})-4-ethyl-3-methyl-5-oxidanylidene-1,2-dihydropyrrol-2-yl]methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-pyrrol-2-ylidene]methyl]-5-[(~{Z})-(3-ethyl-4-methyl-5-oxidanylidene-pyrrol-2-ylidene)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]c1/C=C1\N=C(CC2NC(=O)C(CC)=C2C)C(C)=C1CCC(=O)O
SMILES	CACTVS	3.385	CCC1=C(C)[CH](CC2=NC(=Cc3[nH]c(C=C4NC(=O)C(=C4CC)C)c(C)c3CCC(O)=O)C(=C2C)CCC(O)=O)NC1=O
SMILES	OpenEye OEToolkits	2.0.7	CCC1=C(C(NC1=O)CC2=NC(=Cc3c(c(c([nH]3)C=C4C(=C(C(=O)N4)C)CC)C)CCC(=O)O)C(=C2C)CCC(=O)O)C
Canonical SMILES	CACTVS	3.385	CCC1=C(C)[C@@H](CC2=NC(=C/c3[nH]c(/C=C/4NC(=O)C(=C/4CC)C)c(C)c3CCC(O)=O)\C(=C2C)CCC(O)=O)NC1=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	CCC1=C([C@H](NC1=O)CC2=N/C(=C\c3c(c(c([nH]3)/C=C\4/C(=C(C(=O)N4)C)CC)C)CCC(=O)O)/C(=C2C)CCC(=O)O)C
InChI	InChI	1.03	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/h14-15,26,35H,7-13H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b27-14-,28-15-/t26-/m1/s1
InChIKey	InChI	1.03	MZFCOERRVCGRTL-ZTYGKHTCSA-N

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.