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O6T : Summary
Code
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O6T
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One-letter code
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X
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Molecule name
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biotC4-1 cofactor
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Systematic names
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Not Assigned
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Formula
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C29 H37 Fe N7 O6 S
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Formal charge
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0
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Molecular weight
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667.557 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
CC1(C)N2C(=O)C(C)(C)C(=O)N3C(C)(C)C(=O)N4c5cc(ccc5N(C1=O)[Fe]234)C(=O)NCCCC[CH]6SC[CH]7NC(=O)N[CH]67 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CC1(C(=O)N2C(C(=O)N3[Fe]24N(c5c3ccc(c5)C(=O)NCCCCC6C7C(CS6)NC(=O)N7)C(=O)C(N4C1=O)(C)C)(C)C)C |
Canonical SMILES
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CACTVS |
3.385 |
CC1(C)N2C(=O)C(C)(C)C(=O)N3C(C)(C)C(=O)N4c5cc(ccc5N(C1=O)[Fe@@]234)C(=O)NCCCC[C@@H]6SC[C@@H]7NC(=O)N[C@H]67 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CC1(C(=O)N2C(C(=O)N3[Fe]24N(c5c3ccc(c5)C(=O)NCCCC[C@H]6[C@@H]7[C@H](CS6)NC(=O)N7)C(=O)C(N4C1=O)(C)C)(C)C)C |
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IUPAC InChI | InChI=1S/C29H41N7O6S.Fe/c1-27(2)22(38)35-28(3,4)24(40)31-16-11-10-15(13-17(16)32-25(41)29(5,6)36-23(27)39)21(37)30-12-8-7-9-19-20-18(14-43-19)33-26(42)34-20;/h10-11,13,18-20H,7-9,12,14H2,1-6H3,(H7,30,31,32,33,34,35,36,37,38,39,40,41,42);/q;+4/p-4/t18-,19-,20-;/m0./s1 |
IUPAC InChI key | IYJBOKSRDTURER-HBSNOMOYSA-J |
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wwPDB Information |
Atom count
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81 (44 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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2020-02-17
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Last modified at
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2020-06-26
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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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