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DBV : Summary
Code
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DBV
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One-letter code
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X
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Molecule name
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15,16-DIHYDROBILIVERDIN
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Systematic names
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Formula
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C33 H36 N4 O6
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Formal charge
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0
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Molecular weight
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584.662 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.341 |
CC1=C(C=C)C(=O)N[CH]1CC2=NC(=Cc3[nH]c(C=C4NC(=O)C(=C4C=C)C)c(C)c3CCC(O)=O)C(=C2C)CCC(O)=O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
Cc1c(c([nH]c1C=C2C(=C(C(=O)N2)C)C=C)C=C3C(=C(C(=N3)CC4C(=C(C(=O)N4)C=C)C)C)CCC(=O)O)CCC(=O)O |
Canonical SMILES
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CACTVS |
3.341 |
CC1=C(C=C)C(=O)N[C@@H]1CC2=N\C(=C/c3[nH]c(\C=C4/NC(=O)C(=C4C=C)C)c(C)c3CCC(O)=O)C(=C2C)CCC(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
Cc1c(c([nH]c1\C=C/2\C(=C(C(=O)N2)C)C=C)\C=C/3\C(=C(C(=N3)C[C@@H]4C(=C(C(=O)N4)C=C)C)C)CCC(=O)O)CCC(=O)O |
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IUPAC InChI | InChI=1S/C33H36N4O6/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/h7-8,14-15,26,35H,1-2,9-13H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b27-14-,28-15-/t26-/m1/s1 |
IUPAC InChI key | ZQHDSLZHMAUUQK-ZTYGKHTCSA-N |
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wwPDB Information |
Atom count
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79 (43 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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1999-07-08
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Last modified at
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2011-06-04
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Status
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Released
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Obsoleted
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Not Assigned
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