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O6E : Summary
Code ![](/pdbe/static/images/help.png)
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O6E
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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3-[5-[[(3~{R},4~{R})-3-ethyl-4-methyl-5-oxidanylidene-3,4-dihydropyrrol-2-yl]methyl]-2-[[5-[(4-ethyl-3-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1~{H}-pyrrol-2-yl]methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C33 H38 N4 O6
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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586.678 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
CC[CH]1[CH](C)C(=O)NC1=Cc2[nH]c(C=C3N=C(C=C4NC(=O)C(=C4C)C=C)C(=C3CCC(O)=O)C)c(CCC(O)=O)c2C |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CCC1C(C(=O)NC1=Cc2c(c(c([nH]2)C=C3C(=C(C(=N3)C=C4C(=C(C(=O)N4)C=C)C)C)CCC(=O)O)CCC(=O)O)C)C |
Canonical SMILES
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CACTVS |
3.385 |
CC[C@@H]\1[C@@H](C)C(=O)NC\1=C\c2[nH]c(\C=C3/N=C(/C=C/4NC(=O)C(=C/4C)C=C)C(=C3CCC(O)=O)C)c(CCC(O)=O)c2C |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CC[C@@H]\1[C@H](C(=O)N/C1=C\c2c(c(c([nH]2)/C=C\3/C(=C(C(=N3)/C=C\4/C(=C(C(=O)N4)C=C)C)C)CCC(=O)O)CCC(=O)O)C)C |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C33H38N4O6/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/h8,13-15,19-20,35H,2,7,9-12H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-,28-15-/t19-,20-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | SRFSSETUPHUBBC-GMXXPEQVSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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81 (43 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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non-polymer
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2020-02-13
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Last modified at ![](/pdbe/static/images/help.png)
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2020-05-01
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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